2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

C32H28N12 — CID 91202529

About 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 91202529) has the molecular formula C32H28N12 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
• PubChem CID: 91202529
• Molecular Formula: C32H28N12
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.26
• IUPAC Name: 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
• SMILES: Cc1cc(Nc2nc(Nc3ccc(CC#N)cc3)nc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1
• InChI: InChI=1S/C20H17N7.C12H11N5/c1-13-12-18(27-26-13)24-19-16-4-2-3-5-17(16)23-20(25-19)22-15-8-6-14(7-9-15)10-11-21;1-8-6-11(17-16-8)15-12-9-4-2-3-5-10(9)13-7-14-12/h2-9,12H,10H2,1H3,(H3,22,23,24,25,26,27);2-7H,1H3,(H2,13,14,15,16,17)
• InChIKey: QVVGFMTYIRGHPC-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 168.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

The IUPAC name of 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 91202529) is 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

What is the SMILES notation for 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

The canonical SMILES for 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is Cc1cc(Nc2nc(Nc3ccc(CC#N)cc3)nc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.

What is the InChIKey of 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

The InChIKey is QVVGFMTYIRGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7.C12H11N5/c1-13-12-18(27-26-13)24-19-16-4-2-3-5-17(16)23-20(25-19)22-15-8-6-14(7-9-15)10-11-21;1-8-6-11(17-16-8)15-12-9-4-2-3-5-10(9)13-7-14-12/h2-9,12H,10H2,1H3,(H3,22,23,24,25,26,27);2-7H,1H3,(H2,13,14,15,16,17).

What are the key properties of 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?

2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 580.66 g/mol, XLogP of 6.62, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetonitrile;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 91202529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).