2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile

C18H14FN7O — CID 171398937

IUPAC2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C18H14FN7O/c19-10-2-1-3-11(9(10)8-20)24-16-14-12(4-6-22-17(14)27)25-15(16)13-5-7-23-18(21)26-13/h1-3,5,7,24-25H,4,6H2,(H,22,27)(H2,21,23,26)
InChIKeySJMIYRBAMMOTIP-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.09
Rot. Bonds3

About 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile

2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile (PubChem CID 171398937) has the molecular formula C18H14FN7O and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile
PubChem CID171398937
Molecular FormulaC18H14FN7O
Molecular Weight363.36 g/mol
Exact Mass363.12
IUPAC Name2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Nc1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C18H14FN7O/c19-10-2-1-3-11(9(10)8-20)24-16-14-12(4-6-22-17(14)27)25-15(16)13-5-7-23-18(21)26-13/h1-3,5,7,24-25H,4,6H2,(H,22,27)(H2,21,23,26)
InChIKeySJMIYRBAMMOTIP-UHFFFAOYSA-N
XLogP2.09
TPSA132.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide
CID 171399102
N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 171398942
2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279881
(7R)-2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 171398974
2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398566
3-(3-fluoro-2-methoxyanilino)-2-(2-phenyl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163249962
tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171399182
3-(3-fluoro-2-methoxyanilino)-2-[6-(2-methoxyethoxy)-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398721
N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide
CID 171398846
3-(2,3-dichloroanilino)-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250281
2-[2-amino-3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279874
[5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174220082

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile (CID 171398937) is 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Nc1c(-c2ccnc(N)n2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile?
The InChIKey is SJMIYRBAMMOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O/c19-10-2-1-3-11(9(10)8-20)24-16-14-12(4-6-22-17(14)27)25-15(16)13-5-7-23-18(21)26-13/h1-3,5,7,24-25H,4,6H2,(H,22,27)(H2,21,23,26).
What are the key properties of 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile?
2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile has a molecular weight of 363.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 171398937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).