2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C29H21FN8O — CID 78047100

IUPAC2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C29H21FN8O/c1-16(36-27-20(13-31)15-35-29(32)37-27)24-11-17-4-2-7-23(19-10-18-8-9-33-26(18)34-14-19)25(17)28(39)38(24)22-6-3-5-21(30)12-22/h2-12,14-16H,1H3,(H,33,34)(H3,32,35,36,37)
InChIKeyAGLPWTMMCZTEEL-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.09
Rot. Bonds5

About 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047100) has the molecular formula C29H21FN8O and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047100
Molecular FormulaC29H21FN8O
Molecular Weight516.54 g/mol
Exact Mass516.18
IUPAC Name2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C29H21FN8O/c1-16(36-27-20(13-31)15-35-29(32)37-27)24-11-17-4-2-7-23(19-10-18-8-9-33-26(18)34-14-19)25(17)28(39)38(24)22-6-3-5-21(30)12-22/h2-12,14-16H,1H3,(H,33,34)(H3,32,35,36,37)
InChIKeyAGLPWTMMCZTEEL-UHFFFAOYSA-N
XLogP5.09
TPSA138.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

Y-39983
CID 11507964
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
4-Azanyl-6-[[(1~{s})-1-(6-Fluoranyl-3-Phenyl-4-Piperazin-1-Ylcarbonyl-Quinolin-2-Yl)ethyl]amino]pyrimidine-5-Carbonitrile
CID 49872646
1-H-Pyrrolo[2,3-B]pyridine-4-Carboxylic Acid [4-(3h-Imidazo[4,5-C]pyridin-2-Yl)-9h-Fluoren-9-Yl]-Amide
CID 53389265
AP-24226
CID 25210550
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
4-[5-(4-dimethylamino-piperidin-1-yl)-3H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-yl-benzonitrile
CID 46937330
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CID 70847539
3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977746
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292007
(S)-2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-N-methyl-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634686
(s)-2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-n-ethyl-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047100) is 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is AGLPWTMMCZTEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN8O/c1-16(36-27-20(13-31)15-35-29(32)37-27)24-11-17-4-2-7-23(19-10-18-8-9-33-26(18)34-14-19)25(17)28(39)38(24)22-6-3-5-21(30)12-22/h2-12,14-16H,1H3,(H,33,34)(H3,32,35,36,37).
What are the key properties of 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 516.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).