[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

C118H114F8N28O8 — CID 158087674

IUPAC[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)c6ccccc6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6ccoc6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6cnco6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4COCCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H31F2N7O2.C30H29F2N7O2.C29H28F2N8O2.C26H26F2N6O2/c1-19(2)42-20(3)37-31-25(34)13-22(14-28(31)42)30-26(35)16-36-33(39-30)38-23-9-10-27-29(15-23)44-18-24-17-40(11-12-41(24)27)32(43)21-7-5-4-6-8-21;1-17(2)39-18(3)34-29-23(31)10-19(11-26(29)39)28-24(32)13-33-30(36-28)35-20-4-5-25-27(12-20)41-16-22-14-37(7-8-38(22)25)21-6-9-40-15-21;1-16(2)39-17(3)34-28-21(30)8-18(9-24(28)39)27-22(31)11-33-29(36-27)35-19-4-5-23-25(10-19)40-14-20-13-37(6-7-38(20)23)26-12-32-15-41-26;1-14(2)34-15(3)30-25-19(27)8-16(9-22(25)34)24-20(28)11-29-26(32-24)31-17-4-5-21-23(10-17)36-13-18-12-35-7-6-33(18)21/h4-10,13-16,19,24H,11-12,17-18H2,1-3H3,(H,36,38,39);4-6,9-13,15,17,22H,7-8,14,16H2,1-3H3,(H,33,35,36);4-5,8-12,15-16,20H,6-7,13-14H2,1-3H3,(H,33,35,36);4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,29,31,32)
InChIKeyFNSCEGNSBOISAL-UHFFFAOYSA-N
MW2204.38 g/mol
LogP22.69
Rot. Bonds19

About [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 158087674) has the molecular formula C118H114F8N28O8 and a molecular weight of 2204.38 g/mol. Its IUPAC name is [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound Name[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID158087674
Molecular FormulaC118H114F8N28O8
Molecular Weight2204.38 g/mol
Exact Mass2202.92
IUPAC Name[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)c6ccccc6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6ccoc6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6cnco6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4COCCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H31F2N7O2.C30H29F2N7O2.C29H28F2N8O2.C26H26F2N6O2/c1-19(2)42-20(3)37-31-25(34)13-22(14-28(31)42)30-26(35)16-36-33(39-30)38-23-9-10-27-29(15-23)44-18-24-17-40(11-12-41(24)27)32(43)21-7-5-4-6-8-21;1-17(2)39-18(3)34-29-23(31)10-19(11-26(29)39)28-24(32)13-33-30(36-28)35-20-4-5-25-27(12-20)41-16-22-14-37(7-8-38(22)25)21-6-9-40-15-21;1-16(2)39-17(3)34-28-21(30)8-18(9-24(28)39)27-22(31)11-33-29(36-27)35-19-4-5-23-25(10-19)40-14-20-13-37(6-7-38(20)23)26-12-32-15-41-26;1-14(2)34-15(3)30-25-19(27)8-16(9-22(25)34)24-20(28)11-29-26(32-24)31-17-4-5-21-23(10-17)36-13-18-12-35-7-6-33(18)21/h4-10,13-16,19,24H,11-12,17-18H2,1-3H3,(H,36,38,39);4-6,9-13,15,17,22H,7-8,14,16H2,1-3H3,(H,33,35,36);4-5,8-12,15-16,20H,6-7,13-14H2,1-3H3,(H,33,35,36);4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,29,31,32)
InChIKeyFNSCEGNSBOISAL-UHFFFAOYSA-N
XLogP22.69
TPSA347.59 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002204.38
LogP ≤ 522.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine with MolForge

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Related Compounds

[2-[2-[(3aS,7aR)-6-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129230255
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139576020
[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone
CID 139576022
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139576023
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone;1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone
CID 145329766
3-ethyl-8-[[5-fluoro-4-[3-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carbonyl]phenyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
CID 155027520
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-4-yl]-[2-[5-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156426960
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;N-methyl-6-(2-methyl-1,3-benzoxazol-5-yl)-N-(oxan-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 157093503
5-(3-cyclopentylimidazo[1,5-a]pyridin-8-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;N-[3-(1,1-difluoroethoxy)phenyl]-5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-N-(2,3,4,6-tetradeuterio-5-methylphenyl)pyridine-3-carboxamide;2-methyl-N-(4-methylphenyl)-5-[3-(oxan-4-yl)imidazo[1,5-a]pyridin-8-yl]pyridine-3-carboxamide
CID 157838085
[2-[(5-Fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]methanone;[6-methyl-3-(4-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 158051729
12-[(4,4-difluoropiperidin-1-yl)methyl]-4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;12-[(4-fluoropiperidin-1-yl)methyl]-4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-11-methyl-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
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1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-propan-2-yloxyphenyl)phenoxy]propan-2-ol;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,1-dimethylimidazole-4-carboxamide;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,3-dimethylimidazole-4-carboxamide;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methyl-1,3-oxazole-4-carboxamide;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylpyridine-3-carboxamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-3-pyridinyl]amino]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 158290181

Frequently Asked Questions

What is the IUPAC name of [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 158087674) is [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)c6ccccc6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6ccoc6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6cnco6)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4COCCN54)ncc3F)cc2n1C(C)C.
What is the InChIKey of [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is FNSCEGNSBOISAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O2.C30H29F2N7O2.C29H28F2N8O2.C26H26F2N6O2/c1-19(2)42-20(3)37-31-25(34)13-22(14-28(31)42)30-26(35)16-36-33(39-30)38-23-9-10-27-29(15-23)44-18-24-17-40(11-12-41(24)27)32(43)21-7-5-4-6-8-21;1-17(2)39-18(3)34-29-23(31)10-19(11-26(29)39)28-24(32)13-33-30(36-28)35-20-4-5-25-27(12-20)41-16-22-14-37(7-8-38(22)25)21-6-9-40-15-21;1-16(2)39-17(3)34-28-21(30)8-18(9-24(28)39)27-22(31)11-33-29(36-27)35-19-4-5-23-25(10-19)40-14-20-13-37(6-7-38(20)23)26-12-32-15-41-26;1-14(2)34-15(3)30-25-19(27)8-16(9-22(25)34)24-20(28)11-29-26(32-24)31-17-4-5-21-23(10-17)36-13-18-12-35-7-6-33(18)21/h4-10,13-16,19,24H,11-12,17-18H2,1-3H3,(H,36,38,39);4-6,9-13,15,17,22H,7-8,14,16H2,1-3H3,(H,33,35,36);4-5,8-12,15-16,20H,6-7,13-14H2,1-3H3,(H,33,35,36);4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,29,31,32).
What are the key properties of [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 2204.38 g/mol, XLogP of 22.69, 19 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-phenylmethanone;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1,3-oxazol-5-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 158087674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).