2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile

C21H17F3N10O — CID 118575462

About 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118575462) has the molecular formula C21H17F3N10O and a molecular weight of 482.43 g/mol. Its IUPAC name is 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 118575462
• Molecular Formula: C21H17F3N10O
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.15
• IUPAC Name: 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(N)nc(N)nc1NC(c1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccn[nH]1)C1CC1
• InChI: InChI=1S/C21H17F3N10O/c22-21(23,24)12-3-1-2-10-15(12)30-18(34(19(10)35)13-6-7-28-33-13)14(9-4-5-9)29-17-11(8-25)16(26)31-20(27)32-17/h1-3,6-7,9,14H,4-5H2,(H,28,33)(H5,26,27,29,31,32)
• InChIKey: SQUSGILXHVLVML-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 177.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile (CID 118575462) is 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1NC(c1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccn[nH]1)C1CC1.

What is the InChIKey of 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is SQUSGILXHVLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N10O/c22-21(23,24)12-3-1-2-10-15(12)30-18(34(19(10)35)13-6-7-28-33-13)14(9-4-5-9)29-17-11(8-25)16(26)31-20(27)32-17/h1-3,6-7,9,14H,4-5H2,(H,28,33)(H5,26,27,29,31,32).

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

2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 482.43 g/mol, XLogP of 2.52, 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-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).