5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C27H36ClN7O3S — CID 118549571

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549571) has the molecular formula C27H36ClN7O3S and a molecular weight of 574.15 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118549571
• Molecular Formula: C27H36ClN7O3S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.23
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCCCN1C
• InChI: InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-22(15-35(5)33-26)30-25-20(28)14-29-27(32-25)31-21-12-17(3)19(13-24(21)38-18-9-10-18)23-8-6-7-11-34(23)4/h12-16,18,23H,6-11H2,1-5H3,(H2,29,30,31,32)
• InChIKey: ZSSAHDSGBGYMQC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549571) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCCCN1C.

What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is ZSSAHDSGBGYMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-22(15-35(5)33-26)30-25-20(28)14-29-27(32-25)31-21-12-17(3)19(13-24(21)38-18-9-10-18)23-8-6-7-11-34(23)4/h12-16,18,23H,6-11H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 574.15 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).