N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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

C164H195F15N38O9 — CID 163819936

IUPACN-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc(F)c2O1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(C)O5)n3)nc2)CC1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H37F2N7O.C28H35F2N7O.C27H29F5N6O.2C27H32F2N6O2.C26H30F2N6O2/c1-18(2)38-16-19(3)39-28-23(30)12-21(13-25(28)38)27-24(31)15-33-29(35-27)34-26-7-6-22(14-32-26)37-10-8-20(9-11-37)17-36(4)5;1-18(2)37-11-12-38-27-22(29)13-20(14-24(27)37)26-23(30)16-32-28(34-26)33-25-6-5-21(15-31-25)36-9-7-19(8-10-36)17-35(3)4;1-15(2)38-10-11-39-24-19(28)12-17(13-21(24)38)23-20(29)14-33-26(36-23)35-22-5-4-18(25(34-22)27(30,31)32)16-6-8-37(3)9-7-16;1-16(2)35-15-17(3)37-26-21(28)11-18(12-23(26)35)25-22(29)14-31-27(33-25)32-24-6-5-19(13-30-24)34-9-7-20(36-4)8-10-34;1-16(2)35-11-12-37-25-20(28)13-18(14-22(25)35)24-21(29)15-30-27(33-24)32-23-6-5-19(26(31-23)36-4)17-7-9-34(3)10-8-17;1-16(2)34-10-11-36-25-20(27)12-17(13-22(25)34)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35-3)7-9-33/h6-7,12-15,18-20H,8-11,16-17H2,1-5H3,(H,32,33,34,35);5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,31,32,33,34);4-5,12-16H,6-11H2,1-3H3,(H,33,34,35,36);5-6,11-14,16-17,20H,7-10,15H2,1-4H3,(H,30,31,32,33);5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33);4-5,12-16,19H,6-11H2,1-3H3,(H,29,30,31,32)
InChIKeyNUMYSKOFKVTSAB-UHFFFAOYSA-N
MW3127.59 g/mol
LogP31.21
Rot. Bonds37

About N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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 163819936) has the molecular formula C164H195F15N38O9 and a molecular weight of 3127.59 g/mol. Its IUPAC name is N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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 CID163819936
Molecular FormulaC164H195F15N38O9
Molecular Weight3127.59 g/mol
Exact Mass3125.57
IUPAC NameN-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc(F)c2O1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(C)O5)n3)nc2)CC1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H37F2N7O.C28H35F2N7O.C27H29F5N6O.2C27H32F2N6O2.C26H30F2N6O2/c1-18(2)38-16-19(3)39-28-23(30)12-21(13-25(28)38)27-24(31)15-33-29(35-27)34-26-7-6-22(14-32-26)37-10-8-20(9-11-37)17-36(4)5;1-18(2)37-11-12-38-27-22(29)13-20(14-24(27)37)26-23(30)16-32-28(34-26)33-25-6-5-21(15-31-25)36-9-7-19(8-10-36)17-35(3)4;1-15(2)38-10-11-39-24-19(28)12-17(13-21(24)38)23-20(29)14-33-26(36-23)35-22-5-4-18(25(34-22)27(30,31)32)16-6-8-37(3)9-7-16;1-16(2)35-15-17(3)37-26-21(28)11-18(12-23(26)35)25-22(29)14-31-27(33-25)32-24-6-5-19(13-30-24)34-9-7-20(36-4)8-10-34;1-16(2)35-11-12-37-25-20(28)13-18(14-22(25)35)24-21(29)15-30-27(33-24)32-23-6-5-19(26(31-23)36-4)17-7-9-34(3)10-8-17;1-16(2)34-10-11-36-25-20(27)12-17(13-22(25)34)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35-3)7-9-33/h6-7,12-15,18-20H,8-11,16-17H2,1-5H3,(H,32,33,34,35);5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,31,32,33,34);4-5,12-16H,6-11H2,1-3H3,(H,33,34,35,36);5-6,11-14,16-17,20H,7-10,15H2,1-4H3,(H,30,31,32,33);5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33);4-5,12-16,19H,6-11H2,1-3H3,(H,29,30,31,32)
InChIKeyNUMYSKOFKVTSAB-UHFFFAOYSA-N
XLogP31.21
TPSA432.63 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds37
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003127.59
LogP ≤ 531.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Analyze N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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

Related Compounds

Inixaciclib
CID 139390026
N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139389968
2-(Dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390020
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390044
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
CID 139390050
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 139390054
1-[4-[6-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390056
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]pyrimidin-2-amine
CID 139390059
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390076
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine
CID 139390102
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390147
N-(2,3-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390155

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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 163819936) is N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21.CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc(F)c2O1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(C)O5)n3)nc2)CC1.COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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 NUMYSKOFKVTSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N7O.C28H35F2N7O.C27H29F5N6O.2C27H32F2N6O2.C26H30F2N6O2/c1-18(2)38-16-19(3)39-28-23(30)12-21(13-25(28)38)27-24(31)15-33-29(35-27)34-26-7-6-22(14-32-26)37-10-8-20(9-11-37)17-36(4)5;1-18(2)37-11-12-38-27-22(29)13-20(14-24(27)37)26-23(30)16-32-28(34-26)33-25-6-5-21(15-31-25)36-9-7-19(8-10-36)17-35(3)4;1-15(2)38-10-11-39-24-19(28)12-17(13-21(24)38)23-20(29)14-33-26(36-23)35-22-5-4-18(25(34-22)27(30,31)32)16-6-8-37(3)9-7-16;1-16(2)35-15-17(3)37-26-21(28)11-18(12-23(26)35)25-22(29)14-31-27(33-25)32-24-6-5-19(13-30-24)34-9-7-20(36-4)8-10-34;1-16(2)35-11-12-37-25-20(28)13-18(14-22(25)35)24-21(29)15-30-27(33-24)32-23-6-5-19(26(31-23)36-4)17-7-9-34(3)10-8-17;1-16(2)34-10-11-36-25-20(27)12-17(13-22(25)34)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35-3)7-9-33/h6-7,12-15,18-20H,8-11,16-17H2,1-5H3,(H,32,33,34,35);5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,31,32,33,34);4-5,12-16H,6-11H2,1-3H3,(H,33,34,35,36);5-6,11-14,16-17,20H,7-10,15H2,1-4H3,(H,30,31,32,33);5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33);4-5,12-16,19H,6-11H2,1-3H3,(H,29,30,31,32).
What are the key properties of N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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 3127.59 g/mol, XLogP of 31.21, 37 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(dimethylamino)methyl]piperidin-1-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-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-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 163819936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).