2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C19H15ClF2N10O — CID 118575491

About 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118575491) has the molecular formula C19H15ClF2N10O and a molecular weight of 472.85 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 118575491
• Molecular Formula: C19H15ClF2N10O
• Molecular Weight: 472.85 g/mol
• Exact Mass: 472.11
• IUPAC Name: 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1
• InChI: InChI=1S/C19H15ClF2N10O/c1-7(27-16-9(6-23)15(24)29-19(25)30-16)17-28-13-10(20)3-2-8(14(21)22)12(13)18(33)32(17)11-4-5-26-31-11/h2-5,7,14H,1H3,(H,26,31)(H5,24,25,27,29,30)
• InChIKey: NQNQYSLFNLSNBH-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 177.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.85
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118575491) is 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)ccc(C(F)F)c2c(=O)n1-c1ccn[nH]1.

What is the InChIKey of 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is NQNQYSLFNLSNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N10O/c1-7(27-16-9(6-23)15(24)29-19(25)30-16)17-28-13-10(20)3-2-8(14(21)22)12(13)18(33)32(17)11-4-5-26-31-11/h2-5,7,14H,1H3,(H,26,31)(H5,24,25,27,29,30).

What are the key properties of 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 472.85 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).