3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C31H40FN7O2 — CID 143205206

IUPAC3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1ccc2c(c1)n1c3nc(N4CCN(C(C)C)CC4)c(F)cc3c(=O)c(C(=O)NCCC3CCCN3C)c1n2C
InChIInChI=1S/C31H40FN7O2/c1-19(2)37-13-15-38(16-14-37)29-23(32)18-22-27(40)26(30(41)33-11-10-21-7-6-12-35(21)4)31-36(5)24-9-8-20(3)17-25(24)39(31)28(22)34-29/h8-9,17-19,21H,6-7,10-16H2,1-5H3,(H,33,41)
InChIKeyKDGLRVTZTKZUKG-UHFFFAOYSA-N
MW561.71 g/mol
LogP3.53
Rot. Bonds6

About 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 143205206) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID143205206
Molecular FormulaC31H40FN7O2
Molecular Weight561.71 g/mol
Exact Mass561.32
IUPAC Name3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1ccc2c(c1)n1c3nc(N4CCN(C(C)C)CC4)c(F)cc3c(=O)c(C(=O)NCCC3CCCN3C)c1n2C
InChIInChI=1S/C31H40FN7O2/c1-19(2)37-13-15-38(16-14-37)29-23(32)18-22-27(40)26(30(41)33-11-10-21-7-6-12-35(21)4)31-36(5)24-9-8-20(3)17-25(24)39(31)28(22)34-29/h8-9,17-19,21H,6-7,10-16H2,1-5H3,(H,33,41)
InChIKeyKDGLRVTZTKZUKG-UHFFFAOYSA-N
XLogP3.53
TPSA78.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)-7-Acryloylamino-5-aza-spiro[2.4]hept-5-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038240
6-(4-Acryloyl-piperazin-1-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038376
2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 137349435
N-(2-aminophenyl)-6-(5-(3-phenylpropanoyl)-2,5-diaza-bicyclo[2.2.1]heptan-2-yl)nicotinamide
CID 44433625
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
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038619
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(2,6-dimethyl-morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043167
6-[(3S)-3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
CID 118043198
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
6-((1R,2S)-2-Aminocyclohexylamino)-4-(4-fluoro-3-methylphenylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252273

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 143205206) is 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is Cc1ccc2c(c1)n1c3nc(N4CCN(C(C)C)CC4)c(F)cc3c(=O)c(C(=O)NCCC3CCCN3C)c1n2C.
What is the InChIKey of 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is KDGLRVTZTKZUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O2/c1-19(2)37-13-15-38(16-14-37)29-23(32)18-22-27(40)26(30(41)33-11-10-21-7-6-12-35(21)4)31-36(5)24-9-8-20(3)17-25(24)39(31)28(22)34-29/h8-9,17-19,21H,6-7,10-16H2,1-5H3,(H,33,41).
What are the key properties of 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7,10-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(4-propan-2-ylpiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 143205206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).