3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone

C113H117F11N28O6 — CID 158945459

IUPAC3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone
SMILESCC(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.CCN1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)C(F)(F)F)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C6CC6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H31F2N7O.C28H26F5N7O2.C28H29F2N7O2.C28H31F2N7O/c1-16(2)38-17(3)33-28-22(30)10-18(11-25(28)38)27-23(31)13-32-29(35-27)34-19-4-7-24-26(12-19)39-15-21-14-36(20-5-6-20)8-9-37(21)24;1-14(2)40-15(3)35-25-19(29)8-16(9-22(25)40)24-20(30)11-34-27(37-24)36-17-4-5-21-23(10-17)42-13-18-12-38(6-7-39(18)21)26(41)28(31,32)33;1-15(2)37-16(3)32-27-21(29)9-18(10-24(27)37)26-22(30)12-31-28(34-26)33-19-5-6-23-25(11-19)39-14-20-13-35(17(4)38)7-8-36(20)23;1-5-35-8-9-36-20(14-35)15-38-25-12-19(6-7-23(25)36)33-28-31-13-22(30)26(34-28)18-10-21(29)27-24(11-18)37(16(2)3)17(4)32-27/h4,7,10-13,16,20-21H,5-6,8-9,14-15H2,1-3H3,(H,32,34,35);4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,34,36,37);5-6,9-12,15,20H,7-8,13-14H2,1-4H3,(H,31,33,34);6-7,10-13,16,20H,5,8-9,14-15H2,1-4H3,(H,31,33,34)
InChIKeyJKTPECQMZNONOC-UHFFFAOYSA-N
MW2172.35 g/mol
LogP20.97
Rot. Bonds18

About 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone

3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone (PubChem CID 158945459) has the molecular formula C113H117F11N28O6 and a molecular weight of 2172.35 g/mol. Its IUPAC name is 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone.

Molecular Properties

Compound Name3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone
PubChem CID158945459
Molecular FormulaC113H117F11N28O6
Molecular Weight2172.35 g/mol
Exact Mass2170.95
IUPAC Name3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone
SMILESCC(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.CCN1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)C(F)(F)F)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C6CC6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H31F2N7O.C28H26F5N7O2.C28H29F2N7O2.C28H31F2N7O/c1-16(2)38-17(3)33-28-22(30)10-18(11-25(28)38)27-23(31)13-32-29(35-27)34-19-4-7-24-26(12-19)39-15-21-14-36(20-5-6-20)8-9-37(21)24;1-14(2)40-15(3)35-25-19(29)8-16(9-22(25)40)24-20(30)11-34-27(37-24)36-17-4-5-21-23(10-17)42-13-18-12-38(6-7-39(18)21)26(41)28(31,32)33;1-15(2)37-16(3)32-27-21(29)9-18(10-24(27)37)26-22(30)12-31-28(34-26)33-19-5-6-23-25(11-19)39-14-20-13-35(17(4)38)7-8-36(20)23;1-5-35-8-9-36-20(14-35)15-38-25-12-19(6-7-23(25)36)33-28-31-13-22(30)26(34-28)18-10-21(29)27-24(11-18)37(16(2)3)17(4)32-27/h4,7,10-13,16,20-21H,5-6,8-9,14-15H2,1-3H3,(H,32,34,35);4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,34,36,37);5-6,9-12,15,20H,7-8,13-14H2,1-4H3,(H,31,33,34);6-7,10-13,16,20H,5,8-9,14-15H2,1-4H3,(H,31,33,34)
InChIKeyJKTPECQMZNONOC-UHFFFAOYSA-N
XLogP20.97
TPSA319.50 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.35
LogP ≤ 520.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone 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

US11111233, Example 49
CID 134228519
US11111233, Example 13
CID 134228671
4-[2-[2-[(2,6-difluorophenyl)methyl]-3H-benzimidazol-5-yl]imidazo[1,2-a]pyridin-3-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 49832218
2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide
CID 130197000
(Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 130197218
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130339763
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575842
(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575843
(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575846
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575847
(4aS)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575849
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575850

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone?
The IUPAC name of 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone (CID 158945459) is 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone.
What is the SMILES notation for 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone?
The canonical SMILES for 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone is CC(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.CCN1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)C(F)(F)F)CCN54)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C6CC6)CCN54)ncc3F)cc2n1C(C)C.
What is the InChIKey of 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone?
The InChIKey is JKTPECQMZNONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O.C28H26F5N7O2.C28H29F2N7O2.C28H31F2N7O/c1-16(2)38-17(3)33-28-22(30)10-18(11-25(28)38)27-23(31)13-32-29(35-27)34-19-4-7-24-26(12-19)39-15-21-14-36(20-5-6-20)8-9-37(21)24;1-14(2)40-15(3)35-25-19(29)8-16(9-22(25)40)24-20(30)11-34-27(37-24)36-17-4-5-21-23(10-17)42-13-18-12-38(6-7-39(18)21)26(41)28(31,32)33;1-15(2)37-16(3)32-27-21(29)9-18(10-24(27)37)26-22(30)12-31-28(34-26)33-19-5-6-23-25(11-19)39-14-20-13-35(17(4)38)7-8-36(20)23;1-5-35-8-9-36-20(14-35)15-38-25-12-19(6-7-23(25)36)33-28-31-13-22(30)26(34-28)18-10-21(29)27-24(11-18)37(16(2)3)17(4)32-27/h4,7,10-13,16,20-21H,5-6,8-9,14-15H2,1-3H3,(H,32,34,35);4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,34,36,37);5-6,9-12,15,20H,7-8,13-14H2,1-4H3,(H,31,33,34);6-7,10-13,16,20H,5,8-9,14-15H2,1-4H3,(H,31,33,34).
What are the key properties of 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone?
3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone has a molecular weight of 2172.35 g/mol, XLogP of 20.97, 18 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;3-ethyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;1-[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]ethanone;2,2,2-trifluoro-1-[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]ethanone is sourced from PubChem (CID 158945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).