5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

C28H40ClN7O3S — CID 127034224

About 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 127034224) has the molecular formula C28H40ClN7O3S and a molecular weight of 590.19 g/mol. Its IUPAC name is 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
• PubChem CID: 127034224
• Molecular Formula: C28H40ClN7O3S
• Molecular Weight: 590.19 g/mol
• Exact Mass: 589.26
• IUPAC Name: 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
• InChI: InChI=1S/C28H40ClN7O3S/c1-16(2)19(6)40(37,38)27-24(15-36(7)35-27)32-26-22(29)14-31-28(34-26)33-23-12-18(5)21(13-25(23)39-17(3)4)20-8-10-30-11-9-20/h12-17,19-20,30H,8-11H2,1-7H3,(H2,31,32,33,34)
• InChIKey: AATYURAHVNWLEE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.19
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (CID 127034224) is 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.

What is the InChIKey of 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

The InChIKey is AATYURAHVNWLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN7O3S/c1-16(2)19(6)40(37,38)27-24(15-36(7)35-27)32-26-22(29)14-31-28(34-26)33-23-12-18(5)21(13-25(23)39-17(3)4)20-8-10-30-11-9-20/h12-17,19-20,30H,8-11H2,1-7H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 590.19 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 127034224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).