N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine

C180H222F19N39O8 — CID 163728554

IUPACN-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CCCC5)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21.CC(C)c1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(C)(F)O5)n3)nc2)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)O4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C35H46F3N7O.C33H44F3N7O.C29H36F3N7O.C28H31F5N6O.C28H34F2N6O2.C27H31F3N6O2/c1-22(2)45-21-35(3,38)46-33-27(36)18-25(19-29(33)45)32-28(37)20-39-34(42-32)41-30-11-10-26(31(40-30)24-8-6-7-9-24)23-12-14-44(15-13-23)17-16-43(4)5;1-20(2)29-24(22-10-12-42(13-11-22)15-14-41(6)7)8-9-28(38-29)39-32-37-18-26(35)30(40-32)23-16-25(34)31-27(17-23)43(21(3)4)19-33(5,36)44-31;1-18(2)39-17-29(3,32)40-27-22(30)12-20(13-24(27)39)26-23(31)15-34-28(36-26)35-25-7-6-21(14-33-25)38-10-8-19(9-11-38)16-37(4)5;1-15(2)39-14-16(3)40-25-20(29)11-18(12-22(25)39)24-21(30)13-34-27(37-24)36-23-6-5-19(26(35-23)28(31,32)33)17-7-9-38(4)10-8-17;1-16(2)36-15-17(3)38-26-21(29)12-19(13-23(26)36)25-22(30)14-31-28(34-25)33-24-7-6-20(27(32-24)37-5)18-8-10-35(4)11-9-18;1-16(2)36-15-27(3,30)38-25-20(28)11-17(12-22(25)36)24-21(29)14-32-26(34-24)33-23-6-5-18(13-31-23)35-9-7-19(37-4)8-10-35/h10-11,18-20,22-24H,6-9,12-17,21H2,1-5H3,(H,39,40,41,42);8-9,16-18,20-22H,10-15,19H2,1-7H3,(H,37,38,39,40);6-7,12-15,18-19H,8-11,16-17H2,1-5H3,(H,33,34,35,36);5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,34,35,36,37);6-7,12-14,16-18H,8-11,15H2,1-5H3,(H,31,32,33,34);5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,31,32,33,34)
InChIKeyKXQZQPOTRYYJMC-UHFFFAOYSA-N
MW3420.98 g/mol
LogP36.83
Rot. Bonds42

About N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine

N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 163728554) has the molecular formula C180H222F19N39O8 and a molecular weight of 3420.98 g/mol. Its IUPAC name is N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID163728554
Molecular FormulaC180H222F19N39O8
Molecular Weight3420.98 g/mol
Exact Mass3418.79
IUPAC NameN-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CCCC5)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21.CC(C)c1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(C)(F)O5)n3)nc2)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)O4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C35H46F3N7O.C33H44F3N7O.C29H36F3N7O.C28H31F5N6O.C28H34F2N6O2.C27H31F3N6O2/c1-22(2)45-21-35(3,38)46-33-27(36)18-25(19-29(33)45)32-28(37)20-39-34(42-32)41-30-11-10-26(31(40-30)24-8-6-7-9-24)23-12-14-44(15-13-23)17-16-43(4)5;1-20(2)29-24(22-10-12-42(13-11-22)15-14-41(6)7)8-9-28(38-29)39-32-37-18-26(35)30(40-32)23-16-25(34)31-27(17-23)43(21(3)4)19-33(5,36)44-31;1-18(2)39-17-29(3,32)40-27-22(30)12-20(13-24(27)39)26-23(31)15-34-28(36-26)35-25-7-6-21(14-33-25)38-10-8-19(9-11-38)16-37(4)5;1-15(2)39-14-16(3)40-25-20(29)11-18(12-22(25)39)24-21(30)13-34-27(37-24)36-23-6-5-19(26(35-23)28(31,32)33)17-7-9-38(4)10-8-17;1-16(2)36-15-17(3)38-26-21(29)12-19(13-23(26)36)25-22(30)14-31-28(34-25)33-24-7-6-20(27(32-24)37-5)18-8-10-35(4)11-9-18;1-16(2)36-15-27(3,30)38-25-20(28)11-17(12-22(25)36)24-21(29)14-32-26(34-24)33-23-6-5-18(13-31-23)35-9-7-19(37-4)8-10-35/h10-11,18-20,22-24H,6-9,12-17,21H2,1-5H3,(H,39,40,41,42);8-9,16-18,20-22H,10-15,19H2,1-7H3,(H,37,38,39,40);6-7,12-15,18-19H,8-11,16-17H2,1-5H3,(H,33,34,35,36);5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,34,35,36,37);6-7,12-14,16-18H,8-11,15H2,1-5H3,(H,31,32,33,34);5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,31,32,33,34)
InChIKeyKXQZQPOTRYYJMC-UHFFFAOYSA-N
XLogP36.83
TPSA426.64 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds42
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003420.98
LogP ≤ 536.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Analyze N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine (CID 163728554) is N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine is CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CCCC5)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21.CC(C)c1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(C)(F)O5)n3)nc2)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)O4)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is KXQZQPOTRYYJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3N7O.C33H44F3N7O.C29H36F3N7O.C28H31F5N6O.C28H34F2N6O2.C27H31F3N6O2/c1-22(2)45-21-35(3,38)46-33-27(36)18-25(19-29(33)45)32-28(37)20-39-34(42-32)41-30-11-10-26(31(40-30)24-8-6-7-9-24)23-12-14-44(15-13-23)17-16-43(4)5;1-20(2)29-24(22-10-12-42(13-11-22)15-14-41(6)7)8-9-28(38-29)39-32-37-18-26(35)30(40-32)23-16-25(34)31-27(17-23)43(21(3)4)19-33(5,36)44-31;1-18(2)39-17-29(3,32)40-27-22(30)12-20(13-24(27)39)26-23(31)15-34-28(36-26)35-25-7-6-21(14-33-25)38-10-8-19(9-11-38)16-37(4)5;1-15(2)39-14-16(3)40-25-20(29)11-18(12-22(25)39)24-21(30)13-34-27(37-24)36-23-6-5-19(26(35-23)28(31,32)33)17-7-9-38(4)10-8-17;1-16(2)36-15-17(3)38-26-21(29)12-19(13-23(26)36)25-22(30)14-31-28(34-25)33-24-7-6-20(27(32-24)37-5)18-8-10-35(4)11-9-18;1-16(2)36-15-27(3,30)38-25-20(28)11-17(12-22(25)36)24-21(29)14-32-26(34-24)33-23-6-5-18(13-31-23)35-9-7-19(37-4)8-10-35/h10-11,18-20,22-24H,6-9,12-17,21H2,1-5H3,(H,39,40,41,42);8-9,16-18,20-22H,10-15,19H2,1-7H3,(H,37,38,39,40);6-7,12-15,18-19H,8-11,16-17H2,1-5H3,(H,33,34,35,36);5-6,11-13,15-17H,7-10,14H2,1-4H3,(H,34,35,36,37);6-7,12-14,16-18H,8-11,15H2,1-5H3,(H,31,32,33,34);5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,31,32,33,34).
What are the key properties of N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine?
N-[6-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 3420.98 g/mol, XLogP of 36.83, 42 rotatable bonds, 6 hydrogen bond donors, and 47 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]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yl-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 163728554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).