5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C25H31ClN6O3S — CID 155489916

IUPAC5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H31ClN6O3S/c1-16(2)36(33,34)23-8-6-5-7-19(23)29-24-18(26)15-28-25(31-24)30-20-13-17(3)21(14-22(20)35-4)32-11-9-27-10-12-32/h5-8,13-16,27H,9-12H2,1-4H3,(H2,28,29,30,31)
InChIKeyNIZDSOYEPZXTQX-UHFFFAOYSA-N
MW531.08 g/mol
LogP4.53
Rot. Bonds8

About 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155489916) has the molecular formula C25H31ClN6O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID155489916
Molecular FormulaC25H31ClN6O3S
Molecular Weight531.08 g/mol
Exact Mass530.19
IUPAC Name5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H31ClN6O3S/c1-16(2)36(33,34)23-8-6-5-7-19(23)29-24-18(26)15-28-25(31-24)30-20-13-17(3)21(14-22(20)35-4)32-11-9-27-10-12-32/h5-8,13-16,27H,9-12H2,1-4H3,(H2,28,29,30,31)
InChIKeyNIZDSOYEPZXTQX-UHFFFAOYSA-N
XLogP4.53
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155489916) is 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NIZDSOYEPZXTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3S/c1-16(2)36(33,34)23-8-6-5-7-19(23)29-24-18(26)15-28-25(31-24)30-20-13-17(3)21(14-22(20)35-4)32-11-9-27-10-12-32/h5-8,13-16,27H,9-12H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 531.08 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2-methoxy-5-methyl-4-piperazin-1-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155489916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).