7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C27H33FN6O3 — CID 146367153

IUPAC7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCCC(N(C)c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C27H33FN6O3/c1-3-22(35)34-11-5-4-6-20(17-34)32(2)26-24(28)21-16-29-27(36)23(21)25(31-26)30-18-7-9-19(10-8-18)33-12-14-37-15-13-33/h3,7-10,20H,1,4-6,11-17H2,2H3,(H,29,36)(H,30,31)
InChIKeyJRFGGCYBDXUYEB-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.05
Rot. Bonds6

About 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367153) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367153
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCCC(N(C)c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C27H33FN6O3/c1-3-22(35)34-11-5-4-6-20(17-34)32(2)26-24(28)21-16-29-27(36)23(21)25(31-26)30-18-7-9-19(10-8-18)33-12-14-37-15-13-33/h3,7-10,20H,1,4-6,11-17H2,2H3,(H,29,36)(H,30,31)
InChIKeyJRFGGCYBDXUYEB-UHFFFAOYSA-N
XLogP3.05
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(4,4-difluoro-piperidin-1-yl)-phenylamino]-nicotinamide
CID 118038416
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145981275
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
N-[(3-fluorophenyl)-methyl]-4-methyl-6-morpholin-4-yl-2-propyl-pyridine-3-carboxylic acid amide
CID 67286956
6-((R)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118038598
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(2,6-dimethyl-morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043167
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-piperidin-1-yl-phenylamino)-nicotinamide
CID 118043265
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043313
7-Fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367099
US11142525, Example 45
CID 146572047

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367153) is 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCCC(N(C)c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is JRFGGCYBDXUYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-3-22(35)34-11-5-4-6-20(17-34)32(2)26-24(28)21-16-29-27(36)23(21)25(31-26)30-18-7-9-19(10-8-18)33-12-14-37-15-13-33/h3,7-10,20H,1,4-6,11-17H2,2H3,(H,29,36)(H,30,31).
What are the key properties of 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 508.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[methyl-(1-prop-2-enoylazepan-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).