2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile

C24H21FN8O3S — CID 118677574

About 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118677574) has the molecular formula C24H21FN8O3S and a molecular weight of 520.55 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 118677574
• Molecular Formula: C24H21FN8O3S
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
• SMILES: CS(=O)(=O)c1cccc2nc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C24H21FN8O3S/c1-37(35,36)17-8-4-6-15-18(17)23(34)33(16-7-3-2-5-14(16)25)22(29-15)19(12-9-10-12)30-21-13(11-26)20(27)31-24(28)32-21/h2-8,12,19H,9-10H2,1H3,(H5,27,28,30,31,32)/t19-/m0/s1
• InChIKey: NRNZOLOAHSMLGT-IBGZPJMESA-N
• XLogP: 2.32
• TPSA: 182.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile (CID 118677574) is 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile is CS(=O)(=O)c1cccc2nc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)n(-c3ccccc3F)c(=O)c12.

What is the InChIKey of 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is NRNZOLOAHSMLGT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21FN8O3S/c1-37(35,36)17-8-4-6-15-18(17)23(34)33(16-7-3-2-5-14(16)25)22(29-15)19(12-9-10-12)30-21-13(11-26)20(27)31-24(28)32-21/h2-8,12,19H,9-10H2,1H3,(H5,27,28,30,31,32)/t19-/m0/s1.

What are the key properties of 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 520.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).