[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

C18H20ClN7O — CID 135198795

About [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 135198795) has the molecular formula C18H20ClN7O and a molecular weight of 385.86 g/mol. Its IUPAC name is [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
• PubChem CID: 135198795
• Molecular Formula: C18H20ClN7O
• Molecular Weight: 385.86 g/mol
• Exact Mass: 385.14
• IUPAC Name: [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
• SMILES: Cc1cc(Nc2nc(C(=O)N3CCN[C@@H](C)C3)nc3ccc(Cl)cc23)n[nH]1
• InChI: InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m0/s1
• InChIKey: WQTMYTFWTYPJST-NSHDSACASA-N
• XLogP: 2.49
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.86
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?

The IUPAC name of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 135198795) is [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

What is the SMILES notation for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?

The canonical SMILES for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is Cc1cc(Nc2nc(C(=O)N3CCN[C@@H](C)C3)nc3ccc(Cl)cc23)n[nH]1.

What is the InChIKey of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?

The InChIKey is WQTMYTFWTYPJST-NSHDSACASA-N. The full InChI is InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m0/s1.

What are the key properties of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?

[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 385.86 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 135198795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).