2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C19H16ClN9O — CID 118576116

IUPAC2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1
InChIInChI=1S/C19H16ClN9O/c1-9(25-16-10(8-21)15(22)27-19(23)28-16)17-26-12-5-2-4-11(20)14(12)18(30)29(17)13-6-3-7-24-13/h2-7,9,24H,1H3,(H5,22,23,25,27,28)
InChIKeyUTDUSCDTAIALQL-UHFFFAOYSA-N
MW421.85 g/mol
LogP2.37
Rot. Bonds4

About 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118576116) has the molecular formula C19H16ClN9O and a molecular weight of 421.85 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118576116
Molecular FormulaC19H16ClN9O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1
InChIInChI=1S/C19H16ClN9O/c1-9(25-16-10(8-21)15(22)27-19(23)28-16)17-26-12-5-2-4-11(20)14(12)18(30)29(17)13-6-3-7-24-13/h2-7,9,24H,1H3,(H5,22,23,25,27,28)
InChIKeyUTDUSCDTAIALQL-UHFFFAOYSA-N
XLogP2.37
TPSA164.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234952
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572470
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103182
2-[(1S)-1-aminoethyl]-5-chloro-3-(1H-pyrrol-2-yl)quinazolin-4-one
CID 118575357
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 131744859

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118576116) is 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1.
What is the InChIKey of 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is UTDUSCDTAIALQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN9O/c1-9(25-16-10(8-21)15(22)27-19(23)28-16)17-26-12-5-2-4-11(20)14(12)18(30)29(17)13-6-3-7-24-13/h2-7,9,24H,1H3,(H5,22,23,25,27,28).
What are the key properties of 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 421.85 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118576116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).