N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide

C32H41FN8O2 — CID 138701566

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N/C(N)=N/C=C\C(=C)c2cc(F)c3nc4n(c3c2)C(C)(C)CC4)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H41FN8O2/c1-9-29(42)36-23-18-24(27(43-8)19-25(23)40(7)15-14-39(5)6)37-31(34)35-13-11-20(2)21-16-22(33)30-26(17-21)41-28(38-30)10-12-32(41,3)4/h9,11,13,16-19H,1-2,10,12,14-15H2,3-8H3,(H,36,42)(H3,34,35,37)/b13-11-
InChIKeyKLDJFAZMPDBFPU-QBFSEMIESA-N
MW588.73 g/mol
LogP4.94
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 138701566) has the molecular formula C32H41FN8O2 and a molecular weight of 588.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID138701566
Molecular FormulaC32H41FN8O2
Molecular Weight588.73 g/mol
Exact Mass588.33
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N/C(N)=N/C=C\C(=C)c2cc(F)c3nc4n(c3c2)C(C)(C)CC4)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H41FN8O2/c1-9-29(42)36-23-18-24(27(43-8)19-25(23)40(7)15-14-39(5)6)37-31(34)35-13-11-20(2)21-16-22(33)30-26(17-21)41-28(38-30)10-12-32(41,3)4/h9,11,13,16-19H,1-2,10,12,14-15H2,3-8H3,(H,36,42)(H3,34,35,37)/b13-11-
InChIKeyKLDJFAZMPDBFPU-QBFSEMIESA-N
XLogP4.94
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 165147713
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 134228765
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 134228555
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100356
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351794
4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
CID 137437426
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 122474773
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
CID 130206089
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 171778924
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 165117098
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 138538585

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide (CID 138701566) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N/C(N)=N/C=C\C(=C)c2cc(F)c3nc4n(c3c2)C(C)(C)CC4)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is KLDJFAZMPDBFPU-QBFSEMIESA-N. The full InChI is InChI=1S/C32H41FN8O2/c1-9-29(42)36-23-18-24(27(43-8)19-25(23)40(7)15-14-39(5)6)37-31(34)35-13-11-20(2)21-16-22(33)30-26(17-21)41-28(38-30)10-12-32(41,3)4/h9,11,13,16-19H,1-2,10,12,14-15H2,3-8H3,(H,36,42)(H3,34,35,37)/b13-11-.
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 588.73 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N'-[(1Z)-3-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)buta-1,3-dienyl]carbamimidoyl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 138701566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).