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

C27H36ClN7O4S — CID 126747200

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

5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 126747200) has the molecular formula C27H36ClN7O4S and a molecular weight of 590.15 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 126747200
• Molecular Formula: C27H36ClN7O4S
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.22
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: COC1CNCCC1c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
• InChI: InChI=1S/C27H36ClN7O4S/c1-15(2)40(36,37)26-22(14-35(4)34-26)31-25-20(28)12-30-27(33-25)32-21-10-16(3)19(11-23(21)39-17-6-7-17)18-8-9-29-13-24(18)38-5/h10-12,14-15,17-18,24,29H,6-9,13H2,1-5H3,(H2,30,31,32,33)
• InChIKey: SSSPHMWCKFRLDF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 126747200) is 5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-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-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is COC1CNCCC1c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C.

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

The InChIKey is SSSPHMWCKFRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O4S/c1-15(2)40(36,37)26-22(14-35(4)34-26)31-25-20(28)12-30-27(33-25)32-21-10-16(3)19(11-23(21)39-17-6-7-17)18-8-9-29-13-24(18)38-5/h10-12,14-15,17-18,24,29H,6-9,13H2,1-5H3,(H2,30,31,32,33).

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

5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 590.15 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126747200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).