2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

C21H18ClN9O — CID 86763164

IUPAC2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C21H18ClN9O/c1-2-14(27-18-12(9-23)17(24)29-21(25)30-18)19-28-15-7-3-6-13(22)16(15)20(32)31(19)11-5-4-8-26-10-11/h3-8,10,14H,2H2,1H3,(H5,24,25,27,29,30)/t14-/m0/s1
InChIKeyREVHYOVCIBGKJM-AWEZNQCLSA-N
MW447.89 g/mol
LogP2.82
Rot. Bonds5

About 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763164) has the molecular formula C21H18ClN9O and a molecular weight of 447.89 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763164
Molecular FormulaC21H18ClN9O
Molecular Weight447.89 g/mol
Exact Mass447.13
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C21H18ClN9O/c1-2-14(27-18-12(9-23)17(24)29-21(25)30-18)19-28-15-7-3-6-13(22)16(15)20(32)31(19)11-5-4-8-26-10-11/h3-8,10,14H,2H2,1H3,(H5,24,25,27,29,30)/t14-/m0/s1
InChIKeyREVHYOVCIBGKJM-AWEZNQCLSA-N
XLogP2.82
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (CID 86763164) is 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is REVHYOVCIBGKJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClN9O/c1-2-14(27-18-12(9-23)17(24)29-21(25)30-18)19-28-15-7-3-6-13(22)16(15)20(32)31(19)11-5-4-8-26-10-11/h3-8,10,14H,2H2,1H3,(H5,24,25,27,29,30)/t14-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 447.89 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).