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

C22H16ClF3N8O — CID 90237113

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

2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90237113) has the molecular formula C22H16ClF3N8O and a molecular weight of 500.87 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 90237113
• Molecular Formula: C22H16ClF3N8O
• Molecular Weight: 500.87 g/mol
• Exact Mass: 500.11
• IUPAC Name: 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(N)nc(N)nc1NCCc1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(C(F)F)c1
• InChI: InChI=1S/C22H16ClF3N8O/c23-14-2-1-3-15-17(14)21(35)34(12-7-10(18(25)26)6-11(24)8-12)16(31-15)4-5-30-20-13(9-27)19(28)32-22(29)33-20/h1-3,6-8,18H,4-5H2,(H5,28,29,30,32,33)
• InChIKey: WVSJBXNZPCAYIY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 148.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.87
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90237113) is 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1NCCc1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(C(F)F)c1.

What is the InChIKey of 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is WVSJBXNZPCAYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N8O/c23-14-2-1-3-15-17(14)21(35)34(12-7-10(18(25)26)6-11(24)8-12)16(31-15)4-5-30-20-13(9-27)19(28)32-22(29)33-20/h1-3,6-8,18H,4-5H2,(H5,28,29,30,32,33).

What are the key properties of 2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 500.87 g/mol, XLogP of 3.60, 6 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-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).