N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C196H256F15N43O7 — CID 163992355

IUPACN-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)Oc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(C)C)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CC5)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CCCC5)n4)ncc3F)cc(F)c2O1
InChIInChI=1S/C35H47F2N7O.C33H45F2N7O2.C33H43F2N7O.C33H45F2N7O.C31H38F5N7O.C31H38F2N8O/c1-22(2)44-21-23(3)45-34-28(36)18-26(19-30(34)44)33-29(37)20-38-35(41-33)40-31-11-10-27(32(39-31)25-8-6-7-9-25)24-12-14-43(15-13-24)17-16-42(4)5;1-20(2)42-19-22(5)44-31-26(34)16-24(17-28(31)42)30-27(35)18-36-33(39-30)38-29-9-8-25(32(37-29)43-21(3)4)23-10-12-41(13-11-23)15-14-40(6)7;1-20(2)42-19-21(3)43-32-26(34)16-24(17-28(32)42)31-27(35)18-36-33(39-31)38-29-9-8-25(30(37-29)23-6-7-23)22-10-12-41(13-11-22)15-14-40(4)5;1-20(2)30-25(23-10-12-41(13-11-23)15-14-40(6)7)8-9-29(37-30)38-33-36-18-27(35)31(39-33)24-16-26(34)32-28(17-24)42(21(3)4)19-22(5)43-32;1-18(2)43-17-19(3)44-28-23(32)14-21(15-25(28)43)27-24(33)16-37-30(40-27)39-26-7-6-22(29(38-26)31(34,35)36)20-8-10-42(11-9-20)13-12-41(4)5;1-19(2)41-18-20(3)42-30-24(32)14-22(15-27(30)41)29-25(33)17-35-31(38-29)37-28-7-6-23(26(16-34)36-28)21-8-10-40(11-9-21)13-12-39(4)5/h10-11,18-20,22-25H,6-9,12-17,21H2,1-5H3,(H,38,39,40,41);8-9,16-18,20-23H,10-15,19H2,1-7H3,(H,36,37,38,39);8-9,16-18,20-23H,6-7,10-15,19H2,1-5H3,(H,36,37,38,39);8-9,16-18,20-23H,10-15,19H2,1-7H3,(H,36,37,38,39);6-7,14-16,18-20H,8-13,17H2,1-5H3,(H,37,38,39,40);6-7,14-15,17,19-21H,8-13,18H2,1-5H3,(H,35,36,37,38)
InChIKeyUBSXCKFUMCIDGO-UHFFFAOYSA-N
MW3611.47 g/mol
LogP37.12
Rot. Bonds53

About N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 163992355) has the molecular formula C196H256F15N43O7 and a molecular weight of 3611.47 g/mol. Its IUPAC name is N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID163992355
Molecular FormulaC196H256F15N43O7
Molecular Weight3611.47 g/mol
Exact Mass3609.08
IUPAC NameN-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)Oc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(C)C)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CC5)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CCCC5)n4)ncc3F)cc(F)c2O1
InChIInChI=1S/C35H47F2N7O.C33H45F2N7O2.C33H43F2N7O.C33H45F2N7O.C31H38F5N7O.C31H38F2N8O/c1-22(2)44-21-23(3)45-34-28(36)18-26(19-30(34)44)33-29(37)20-38-35(41-33)40-31-11-10-27(32(39-31)25-8-6-7-9-25)24-12-14-43(15-13-24)17-16-42(4)5;1-20(2)42-19-22(5)44-31-26(34)16-24(17-28(31)42)30-27(35)18-36-33(39-30)38-29-9-8-25(32(37-29)43-21(3)4)23-10-12-41(13-11-23)15-14-40(6)7;1-20(2)42-19-21(3)43-32-26(34)16-24(17-28(32)42)31-27(35)18-36-33(39-31)38-29-9-8-25(30(37-29)23-6-7-23)22-10-12-41(13-11-22)15-14-40(4)5;1-20(2)30-25(23-10-12-41(13-11-23)15-14-40(6)7)8-9-29(37-30)38-33-36-18-27(35)31(39-33)24-16-26(34)32-28(17-24)42(21(3)4)19-22(5)43-32;1-18(2)43-17-19(3)44-28-23(32)14-21(15-25(28)43)27-24(33)16-37-30(40-27)39-26-7-6-22(29(38-26)31(34,35)36)20-8-10-42(11-9-20)13-12-41(4)5;1-19(2)41-18-20(3)42-30-24(32)14-22(15-27(30)41)29-25(33)17-35-31(38-29)37-28-7-6-23(26(16-34)36-28)21-8-10-40(11-9-21)13-12-39(4)5/h10-11,18-20,22-25H,6-9,12-17,21H2,1-5H3,(H,38,39,40,41);8-9,16-18,20-23H,10-15,19H2,1-7H3,(H,36,37,38,39);8-9,16-18,20-23H,6-7,10-15,19H2,1-5H3,(H,36,37,38,39);8-9,16-18,20-23H,10-15,19H2,1-7H3,(H,36,37,38,39);6-7,14-16,18-20H,8-13,17H2,1-5H3,(H,37,38,39,40);6-7,14-15,17,19-21H,8-13,18H2,1-5H3,(H,35,36,37,38)
InChIKeyUBSXCKFUMCIDGO-UHFFFAOYSA-N
XLogP37.12
TPSA450.92 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds53
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003611.47
LogP ≤ 537.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Analyze N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 163992355) is N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)Oc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(C)C)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CC5)n4)ncc3F)cc(F)c2O1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CCCC5)n4)ncc3F)cc(F)c2O1.
What is the InChIKey of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is UBSXCKFUMCIDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2N7O.C33H45F2N7O2.C33H43F2N7O.C33H45F2N7O.C31H38F5N7O.C31H38F2N8O/c1-22(2)44-21-23(3)45-34-28(36)18-26(19-30(34)44)33-29(37)20-38-35(41-33)40-31-11-10-27(32(39-31)25-8-6-7-9-25)24-12-14-43(15-13-24)17-16-42(4)5;1-20(2)42-19-22(5)44-31-26(34)16-24(17-28(31)42)30-27(35)18-36-33(39-30)38-29-9-8-25(32(37-29)43-21(3)4)23-10-12-41(13-11-23)15-14-40(6)7;1-20(2)42-19-21(3)43-32-26(34)16-24(17-28(32)42)31-27(35)18-36-33(39-31)38-29-9-8-25(30(37-29)23-6-7-23)22-10-12-41(13-11-22)15-14-40(4)5;1-20(2)30-25(23-10-12-41(13-11-23)15-14-40(6)7)8-9-29(37-30)38-33-36-18-27(35)31(39-33)24-16-26(34)32-28(17-24)42(21(3)4)19-22(5)43-32;1-18(2)43-17-19(3)44-28-23(32)14-21(15-25(28)43)27-24(33)16-37-30(40-27)39-26-7-6-22(29(38-26)31(34,35)36)20-8-10-42(11-9-20)13-12-41(4)5;1-19(2)41-18-20(3)42-30-24(32)14-22(15-27(30)41)29-25(33)17-35-31(38-29)37-28-7-6-23(26(16-34)36-28)21-8-10-40(11-9-21)13-12-39(4)5/h10-11,18-20,22-25H,6-9,12-17,21H2,1-5H3,(H,38,39,40,41);8-9,16-18,20-23H,10-15,19H2,1-7H3,(H,36,37,38,39);8-9,16-18,20-23H,6-7,10-15,19H2,1-5H3,(H,36,37,38,39);8-9,16-18,20-23H,10-15,19H2,1-7H3,(H,36,37,38,39);6-7,14-16,18-20H,8-13,17H2,1-5H3,(H,37,38,39,40);6-7,14-15,17,19-21H,8-13,18H2,1-5H3,(H,35,36,37,38).
What are the key properties of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 3611.47 g/mol, XLogP of 37.12, 53 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 163992355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).