5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C29H32ClN7O3S — CID 59764565

IUPAC5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H32ClN7O3S/c1-19(2)41(38,39)26-7-5-4-6-24(26)33-27-22(30)18-32-29(36-27)35-25-13-12-23(34-28(25)40-3)20-8-10-21(11-9-20)37-16-14-31-15-17-37/h4-13,18-19,31H,14-17H2,1-3H3,(H2,32,33,35,36)
InChIKeyJLTOICUDHSOGEZ-UHFFFAOYSA-N
MW594.14 g/mol
LogP5.28
Rot. Bonds9

About 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764565) has the molecular formula C29H32ClN7O3S and a molecular weight of 594.14 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764565
Molecular FormulaC29H32ClN7O3S
Molecular Weight594.14 g/mol
Exact Mass593.20
IUPAC Name5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H32ClN7O3S/c1-19(2)41(38,39)26-7-5-4-6-24(26)33-27-22(30)18-32-29(36-27)35-25-13-12-23(34-28(25)40-3)20-8-10-21(11-9-20)37-16-14-31-15-17-37/h4-13,18-19,31H,14-17H2,1-3H3,(H2,32,33,35,36)
InChIKeyJLTOICUDHSOGEZ-UHFFFAOYSA-N
XLogP5.28
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764565) is 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JLTOICUDHSOGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O3S/c1-19(2)41(38,39)26-7-5-4-6-24(26)33-27-22(30)18-32-29(36-27)35-25-13-12-23(34-28(25)40-3)20-8-10-21(11-9-20)37-16-14-31-15-17-37/h4-13,18-19,31H,14-17H2,1-3H3,(H2,32,33,35,36).
What are the key properties of 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 594.14 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-6-(4-piperazin-1-ylphenyl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).