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

C28H21N9O — CID 118494147

IUPAC2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H21N9O/c1-16(34-25-19(13-29)15-33-28(30)36-25)26-35-22-9-5-8-21(18-12-17-10-11-31-24(17)32-14-18)23(22)27(38)37(26)20-6-3-2-4-7-20/h2-12,14-16H,1H3,(H,31,32)(H3,30,33,34,36)
InChIKeySONWPNSKCXFEDS-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.35
Rot. Bonds5

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

2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118494147) has the molecular formula C28H21N9O and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118494147
Molecular FormulaC28H21N9O
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H21N9O/c1-16(34-25-19(13-29)15-33-28(30)36-25)26-35-22-9-5-8-21(18-12-17-10-11-31-24(17)32-14-18)23(22)27(38)37(26)20-6-3-2-4-7-20/h2-12,14-16H,1H3,(H,31,32)(H3,30,33,34,36)
InChIKeySONWPNSKCXFEDS-UHFFFAOYSA-N
XLogP4.35
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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Y-39983
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CID 25218593
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
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2-((4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one
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CID 11851810
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118494147) is 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is SONWPNSKCXFEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N9O/c1-16(34-25-19(13-29)15-33-28(30)36-25)26-35-22-9-5-8-21(18-12-17-10-11-31-24(17)32-14-18)23(22)27(38)37(26)20-6-3-2-4-7-20/h2-12,14-16H,1H3,(H,31,32)(H3,30,33,34,36).
What are the key properties of 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 499.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118494147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).