5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C32H41ClN9O2P — CID 166626761

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C32H41ClN9O2P/c1-40-13-15-41(16-14-40)23-9-11-42(12-10-23)28-18-29(44-2)27(17-24(28)22-19-35-36-20-22)38-32-34-21-25(33)31(39-32)37-26-7-5-6-8-30(26)45(3,4)43/h5-8,17-21,23H,9-16H2,1-4H3,(H,35,36)(H2,34,37,38,39)
InChIKeyAZOGSYWIPRKHQE-UHFFFAOYSA-N
MW650.17 g/mol
LogP5.48
Rot. Bonds9

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 166626761) has the molecular formula C32H41ClN9O2P and a molecular weight of 650.17 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID166626761
Molecular FormulaC32H41ClN9O2P
Molecular Weight650.17 g/mol
Exact Mass649.28
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C32H41ClN9O2P/c1-40-13-15-41(16-14-40)23-9-11-42(12-10-23)28-18-29(44-2)27(17-24(28)22-19-35-36-20-22)38-32-34-21-25(33)31(39-32)37-26-7-5-6-8-30(26)45(3,4)43/h5-8,17-21,23H,9-16H2,1-4H3,(H,35,36)(H2,34,37,38,39)
InChIKeyAZOGSYWIPRKHQE-UHFFFAOYSA-N
XLogP5.48
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.17
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 166626761) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is AZOGSYWIPRKHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN9O2P/c1-40-13-15-41(16-14-40)23-9-11-42(12-10-23)28-18-29(44-2)27(17-24(28)22-19-35-36-20-22)38-32-34-21-25(33)31(39-32)37-26-7-5-6-8-30(26)45(3,4)43/h5-8,17-21,23H,9-16H2,1-4H3,(H,35,36)(H2,34,37,38,39).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 650.17 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166626761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).