N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C169H200N50O15 — CID 157144098

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-n3c(C)nc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4ccc(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.[C-]#[N+]c1ccc2c(c1)nc(C)n2-c1ccnc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)n1.[C-]#[N+]c1ccc2nc(C)n(-c3ccnc(Nc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC)n3)c2c1
InChIInChI=1S/C29H36N8O3.2C28H31N9O2.2C28H34N8O3.C28H34N8O2/c1-9-27(38)32-22-15-23(26(40-8)16-25(22)36(6)13-12-35(4)5)33-29-30-17-18(2)28(34-29)37-19(3)31-21-14-20(39-7)10-11-24(21)37;1-8-27(38)32-21-16-22(25(39-7)17-24(21)36(6)14-13-35(4)5)33-28-30-12-11-26(34-28)37-18(2)31-20-15-19(29-3)9-10-23(20)37;1-8-27(38)32-21-16-22(25(39-7)17-23(21)36(6)14-13-35(4)5)33-28-30-12-11-26(34-28)37-18(2)31-20-10-9-19(29-3)15-24(20)37;1-8-27(37)31-21-16-22(25(39-7)17-24(21)35(5)14-13-34(3)4)32-28-29-12-11-26(33-28)36-18(2)30-20-15-19(38-6)9-10-23(20)36;1-8-27(37)31-21-16-22(25(39-7)17-23(21)35(5)14-13-34(3)4)32-28-29-12-11-26(33-28)36-18(2)30-20-10-9-19(38-6)15-24(20)36;1-8-27(37)31-21-16-22(25(38-7)17-24(21)35(6)14-13-34(4)5)32-28-29-12-11-26(33-28)36-19(3)30-20-15-18(2)9-10-23(20)36/h9-11,14-17H,1,12-13H2,2-8H3,(H,32,38)(H,30,33,34);2*8-12,15-17H,1,13-14H2,2,4-7H3,(H,32,38)(H,30,33,34);2*8-12,15-17H,1,13-14H2,2-7H3,(H,31,37)(H,29,32,33);8-12,15-17H,1,13-14H2,2-7H3,(H,31,37)(H,29,32,33)
InChIKeyAKNAKSCFACLNHO-UHFFFAOYSA-N
MW3171.79 g/mol
LogP25.73
Rot. Bonds63

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157144098) has the molecular formula C169H200N50O15 and a molecular weight of 3171.79 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID157144098
Molecular FormulaC169H200N50O15
Molecular Weight3171.79 g/mol
Exact Mass3169.64
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-n3c(C)nc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4ccc(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.[C-]#[N+]c1ccc2c(c1)nc(C)n2-c1ccnc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)n1.[C-]#[N+]c1ccc2nc(C)n(-c3ccnc(Nc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC)n3)c2c1
InChIInChI=1S/C29H36N8O3.2C28H31N9O2.2C28H34N8O3.C28H34N8O2/c1-9-27(38)32-22-15-23(26(40-8)16-25(22)36(6)13-12-35(4)5)33-29-30-17-18(2)28(34-29)37-19(3)31-21-14-20(39-7)10-11-24(21)37;1-8-27(38)32-21-16-22(25(39-7)17-24(21)36(6)14-13-35(4)5)33-28-30-12-11-26(34-28)37-18(2)31-20-15-19(29-3)9-10-23(20)37;1-8-27(38)32-21-16-22(25(39-7)17-23(21)36(6)14-13-35(4)5)33-28-30-12-11-26(34-28)37-18(2)31-20-10-9-19(29-3)15-24(20)37;1-8-27(37)31-21-16-22(25(39-7)17-24(21)35(5)14-13-34(3)4)32-28-29-12-11-26(33-28)36-18(2)30-20-15-19(38-6)9-10-23(20)36;1-8-27(37)31-21-16-22(25(39-7)17-23(21)35(5)14-13-34(3)4)32-28-29-12-11-26(33-28)36-18(2)30-20-10-9-19(38-6)15-24(20)36;1-8-27(37)31-21-16-22(25(38-7)17-24(21)35(6)14-13-34(4)5)32-28-29-12-11-26(33-28)36-19(3)30-20-15-18(2)9-10-23(20)36/h9-11,14-17H,1,12-13H2,2-8H3,(H,32,38)(H,30,33,34);2*8-12,15-17H,1,13-14H2,2,4-7H3,(H,32,38)(H,30,33,34);2*8-12,15-17H,1,13-14H2,2-7H3,(H,31,37)(H,29,32,33);8-12,15-17H,1,13-14H2,2-7H3,(H,31,37)(H,29,32,33)
InChIKeyAKNAKSCFACLNHO-UHFFFAOYSA-N
XLogP25.73
TPSA639.05 Ų
H-Bond Donors12
H-Bond Acceptors57
Rotatable Bonds63
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003171.79
LogP ≤ 525.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

Pruvonertinib
CID 154593283
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667178
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667429
N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667431
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[9-(4-propan-2-ylphenyl)purin-2-yl]amino]phenyl]prop-2-enamide
CID 145968616
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[9-(4-ethylphenyl)purin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 145970587
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[9-(4-methylphenyl)purin-2-yl]amino]phenyl]prop-2-enamide
CID 145986798
US11111233, Example 2
CID 134228487
US11111233, Example 5
CID 134228496
US11111233, Example 19
CID 134228506
US11111233, Example 47
CID 134228510

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157144098) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3c(C)nc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4ccc(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.[C-]#[N+]c1ccc2c(c1)nc(C)n2-c1ccnc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)n1.[C-]#[N+]c1ccc2nc(C)n(-c3ccnc(Nc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC)n3)c2c1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AKNAKSCFACLNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3.2C28H31N9O2.2C28H34N8O3.C28H34N8O2/c1-9-27(38)32-22-15-23(26(40-8)16-25(22)36(6)13-12-35(4)5)33-29-30-17-18(2)28(34-29)37-19(3)31-21-14-20(39-7)10-11-24(21)37;1-8-27(38)32-21-16-22(25(39-7)17-24(21)36(6)14-13-35(4)5)33-28-30-12-11-26(34-28)37-18(2)31-20-15-19(29-3)9-10-23(20)37;1-8-27(38)32-21-16-22(25(39-7)17-23(21)36(6)14-13-35(4)5)33-28-30-12-11-26(34-28)37-18(2)31-20-10-9-19(29-3)15-24(20)37;1-8-27(37)31-21-16-22(25(39-7)17-24(21)35(5)14-13-34(3)4)32-28-29-12-11-26(33-28)36-18(2)30-20-15-19(38-6)9-10-23(20)36;1-8-27(37)31-21-16-22(25(39-7)17-23(21)35(5)14-13-34(3)4)32-28-29-12-11-26(33-28)36-18(2)30-20-10-9-19(38-6)15-24(20)36;1-8-27(37)31-21-16-22(25(38-7)17-24(21)35(6)14-13-34(4)5)32-28-29-12-11-26(33-28)36-19(3)30-20-15-18(2)9-10-23(20)36/h9-11,14-17H,1,12-13H2,2-8H3,(H,32,38)(H,30,33,34);2*8-12,15-17H,1,13-14H2,2,4-7H3,(H,32,38)(H,30,33,34);2*8-12,15-17H,1,13-14H2,2-7H3,(H,31,37)(H,29,32,33);8-12,15-17H,1,13-14H2,2-7H3,(H,31,37)(H,29,32,33).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 3171.79 g/mol, XLogP of 25.73, 63 rotatable bonds, 12 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2,5-dimethylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157144098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).