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

C18H20ClN7O — CID 135198796

IUPAC[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(C(=O)N3CCNC[C@H]3C)nc3ccc(Cl)cc23)n[nH]1
InChIInChI=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)26-6-5-20-9-11(26)2/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1
InChIKeyREYHGZRMWPEZMQ-LLVKDONJSA-N
MW385.86 g/mol
LogP2.49
Rot. Bonds3

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

[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 135198796) 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]-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
PubChem CID135198796
Molecular FormulaC18H20ClN7O
Molecular Weight385.86 g/mol
Exact Mass385.14
IUPAC Name[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(C(=O)N3CCNC[C@H]3C)nc3ccc(Cl)cc23)n[nH]1
InChIInChI=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)26-6-5-20-9-11(26)2/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1
InChIKeyREYHGZRMWPEZMQ-LLVKDONJSA-N
XLogP2.49
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (CID 135198796) is [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone is Cc1cc(Nc2nc(C(=O)N3CCNC[C@H]3C)nc3ccc(Cl)cc23)n[nH]1.
What is the InChIKey of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The InChIKey is REYHGZRMWPEZMQ-LLVKDONJSA-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)26-6-5-20-9-11(26)2/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1.
What are the key properties of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-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]-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 135198796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).