N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C122H140F2N28O10 — CID 159445068

IUPACN-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC(F)(F)C4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC4=O)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H35F2N7O2.C31H37N7O2.C30H33N7O3.C30H35N7O3/c1-6-28(41)35-22-17-23(27(42-5)18-25(22)39(4)16-15-38(2)3)37-30-34-13-11-21(36-30)29-20-9-7-8-10-24(20)40-14-12-31(32,33)19-26(29)40;1-6-29(39)33-23-19-24(28(40-5)20-27(23)37(4)18-17-36(2)3)35-31-32-15-14-22(34-31)30-21-11-7-8-12-25(21)38-16-10-9-13-26(30)38;1-6-27(39)32-21-17-22(26(40-5)18-24(21)36(4)16-15-35(2)3)34-30-31-13-11-20(33-30)28-19-9-7-8-10-23(19)37-14-12-25(38)29(28)37;1-6-28(38)32-22-17-23(27(39-5)18-25(22)36(4)14-13-35(2)3)34-30-31-12-11-21(33-30)29-20-9-7-8-10-24(20)37-15-16-40-19-26(29)37/h6-11,13,17-18H,1,12,14-16,19H2,2-5H3,(H,35,41)(H,34,36,37);6-8,11-12,14-15,19-20H,1,9-10,13,16-18H2,2-5H3,(H,33,39)(H,32,34,35);6-11,13,17-18H,1,12,14-16H2,2-5H3,(H,32,39)(H,31,33,34);6-12,17-18H,1,13-16,19H2,2-5H3,(H,32,38)(H,31,33,34)
InChIKeyLSQSFEJEAHDHDA-UHFFFAOYSA-N
MW2196.64 g/mol
LogP19.93
Rot. Bonds40

About N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 159445068) has the molecular formula C122H140F2N28O10 and a molecular weight of 2196.64 g/mol. Its IUPAC name is N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID159445068
Molecular FormulaC122H140F2N28O10
Molecular Weight2196.64 g/mol
Exact Mass2195.13
IUPAC NameN-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC(F)(F)C4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC4=O)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H35F2N7O2.C31H37N7O2.C30H33N7O3.C30H35N7O3/c1-6-28(41)35-22-17-23(27(42-5)18-25(22)39(4)16-15-38(2)3)37-30-34-13-11-21(36-30)29-20-9-7-8-10-24(20)40-14-12-31(32,33)19-26(29)40;1-6-29(39)33-23-19-24(28(40-5)20-27(23)37(4)18-17-36(2)3)35-31-32-15-14-22(34-31)30-21-11-7-8-12-25(21)38-16-10-9-13-26(30)38;1-6-27(39)32-21-17-22(26(40-5)18-24(21)36(4)16-15-35(2)3)34-30-31-13-11-20(33-30)28-19-9-7-8-10-23(19)37-14-12-25(38)29(28)37;1-6-28(38)32-22-17-23(27(39-5)18-25(22)36(4)14-13-35(2)3)34-30-31-12-11-21(33-30)29-20-9-7-8-10-24(20)37-15-16-40-19-26(29)37/h6-11,13,17-18H,1,12,14-16,19H2,2-5H3,(H,35,41)(H,34,36,37);6-8,11-12,14-15,19-20H,1,9-10,13,16-18H2,2-5H3,(H,33,39)(H,32,34,35);6-11,13,17-18H,1,12,14-16H2,2-5H3,(H,32,39)(H,31,33,34);6-12,17-18H,1,13-16,19H2,2-5H3,(H,32,38)(H,31,33,34)
InChIKeyLSQSFEJEAHDHDA-UHFFFAOYSA-N
XLogP19.93
TPSA376.50 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.64
LogP ≤ 519.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

US10227342, Example 93
CID 118607828
US10227342, Example 87
CID 118607874
US10227342, Example 90
CID 130201868
6-[5-fluoro-2-[2-methoxy-4-morpholin-4-yl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 177660872
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
2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole
CID 139316929
N-[2-[(1R,4R)-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-3-[(2R,5R)-2-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]-5-[6-(2-hydroxyethoxy)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]cyclohexyl]-6-methoxyindazol-5-yl]pyrimidine-5-carboxamide
CID 155449105
N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate
CID 157224851
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 157331752
but-3-en-2-one;N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate
CID 157682285
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indole-5-carboxamide;3-[6-[5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpropanamide;2-[5-methoxy-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indol-1-yl]-1-morpholin-4-ylethanone;2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone
CID 157855391
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
CID 158180516

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 159445068) is N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC(F)(F)C4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCC4=O)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LSQSFEJEAHDHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2.C31H37N7O2.C30H33N7O3.C30H35N7O3/c1-6-28(41)35-22-17-23(27(42-5)18-25(22)39(4)16-15-38(2)3)37-30-34-13-11-21(36-30)29-20-9-7-8-10-24(20)40-14-12-31(32,33)19-26(29)40;1-6-29(39)33-23-19-24(28(40-5)20-27(23)37(4)18-17-36(2)3)35-31-32-15-14-22(34-31)30-21-11-7-8-12-25(21)38-16-10-9-13-26(30)38;1-6-27(39)32-21-17-22(26(40-5)18-24(21)36(4)16-15-35(2)3)34-30-31-13-11-20(33-30)28-19-9-7-8-10-23(19)37-14-12-25(38)29(28)37;1-6-28(38)32-22-17-23(27(39-5)18-25(22)36(4)14-13-35(2)3)34-30-31-12-11-21(33-30)29-20-9-7-8-10-24(20)37-15-16-40-19-26(29)37/h6-11,13,17-18H,1,12,14-16,19H2,2-5H3,(H,35,41)(H,34,36,37);6-8,11-12,14-15,19-20H,1,9-10,13,16-18H2,2-5H3,(H,33,39)(H,32,34,35);6-11,13,17-18H,1,12,14-16H2,2-5H3,(H,32,39)(H,31,33,34);6-12,17-18H,1,13-16,19H2,2-5H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2196.64 g/mol, XLogP of 19.93, 40 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(8,8-difluoro-7,9-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-oxo-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159445068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).