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

C27H36ClN7O3S — CID 118550024

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-3-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-3-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118550024) 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-3-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-3-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118550024
• 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-3-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)cc1C1CCCN(C)C1
• InChI: InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)13-29-27(32-25)31-22-11-17(3)20(12-24(22)38-19-8-9-19)18-7-6-10-34(4)14-18/h11-13,15-16,18-19H,6-10,14H2,1-5H3,(H2,29,30,31,32)
• InChIKey: ZMHAGOARORDFHR-UHFFFAOYSA-N
• XLogP: 5.19
• 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	5.19
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-3-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-3-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118550024) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-3-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-3-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-3-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)cc1C1CCCN(C)C1.

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

The InChIKey is ZMHAGOARORDFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)13-29-27(32-25)31-22-11-17(3)20(12-24(22)38-19-8-9-19)18-7-6-10-34(4)14-18/h11-13,15-16,18-19H,6-10,14H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-3-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-3-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 5.19, 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-3-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118550024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).