2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C22H18ClFN8O — CID 90237627

IUPAC2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1c(F)cccc1-n1c(CCNc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C22H18ClFN8O/c1-11-14(24)5-3-7-16(11)32-17(29-15-6-2-4-13(23)18(15)21(32)33)8-9-28-20-12(10-25)19(26)30-22(27)31-20/h2-7H,8-9H2,1H3,(H5,26,27,28,30,31)
InChIKeyDCHOEJMHTZILRT-UHFFFAOYSA-N
MW464.89 g/mol
LogP2.97
Rot. Bonds5

About 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90237627) has the molecular formula C22H18ClFN8O and a molecular weight of 464.89 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90237627
Molecular FormulaC22H18ClFN8O
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC Name2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1c(F)cccc1-n1c(CCNc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C22H18ClFN8O/c1-11-14(24)5-3-7-16(11)32-17(29-15-6-2-4-13(23)18(15)21(32)33)8-9-28-20-12(10-25)19(26)30-22(27)31-20/h2-7H,8-9H2,1H3,(H5,26,27,28,30,31)
InChIKeyDCHOEJMHTZILRT-UHFFFAOYSA-N
XLogP2.97
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90237627) is 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is Cc1c(F)cccc1-n1c(CCNc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is DCHOEJMHTZILRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8O/c1-11-14(24)5-3-7-16(11)32-17(29-15-6-2-4-13(23)18(15)21(32)33)8-9-28-20-12(10-25)19(26)30-22(27)31-20/h2-7H,8-9H2,1H3,(H5,26,27,28,30,31).
What are the key properties of 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 464.89 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).