[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone

C21H24ClN7O — CID 142373306

IUPAC[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESCc1[nH]nc(Nc2cc(N3CCN(C)CC3)ncc2C(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C21H24ClN7O/c1-13-19(23)21(27-26-13)25-17-11-18(29-9-7-28(2)8-10-29)24-12-15(17)20(30)14-5-3-4-6-16(14)22/h3-6,11-12H,7-10,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyQMXXHLLJQZCGAK-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.08
Rot. Bonds5

About [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone

[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 142373306) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone
PubChem CID142373306
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESCc1[nH]nc(Nc2cc(N3CCN(C)CC3)ncc2C(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C21H24ClN7O/c1-13-19(23)21(27-26-13)25-17-11-18(29-9-7-28(2)8-10-29)24-12-15(17)20(30)14-5-3-4-6-16(14)22/h3-6,11-12H,7-10,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyQMXXHLLJQZCGAK-UHFFFAOYSA-N
XLogP3.08
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone (CID 142373306) is [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone is Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)ncc2C(=O)c2ccccc2Cl)c1N.
What is the InChIKey of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is QMXXHLLJQZCGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-13-19(23)21(27-26-13)25-17-11-18(29-9-7-28(2)8-10-29)24-12-15(17)20(30)14-5-3-4-6-16(14)22/h3-6,11-12H,7-10,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone?
[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 425.92 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 142373306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).