5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine

C27H36ClN7O2S — CID 144966557

About 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 144966557) has the molecular formula C27H36ClN7O2S and a molecular weight of 558.15 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 144966557
• Molecular Formula: C27H36ClN7O2S
• Molecular Weight: 558.15 g/mol
• Exact Mass: 557.23
• IUPAC Name: 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)C(C)C)n2)c(OCC2CC2)cc1C1CCNCC1
• InChI: InChI=1S/C27H36ClN7O2S/c1-16(2)38(36)26-23(14-35(4)34-26)31-25-21(28)13-30-27(33-25)32-22-11-17(3)20(19-7-9-29-10-8-19)12-24(22)37-15-18-5-6-18/h11-14,16,18-19,29H,5-10,15H2,1-4H3,(H2,30,31,32,33)
• InChIKey: FUXBXOJQUSXODE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.15
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 144966557) is 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)C(C)C)n2)c(OCC2CC2)cc1C1CCNCC1.

What is the InChIKey of 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is FUXBXOJQUSXODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O2S/c1-16(2)38(36)26-23(14-35(4)34-26)31-25-21(28)13-30-27(33-25)32-22-11-17(3)20(19-7-9-29-10-8-19)12-24(22)37-15-18-5-6-18/h11-14,16,18-19,29H,5-10,15H2,1-4H3,(H2,30,31,32,33).

What are the key properties of 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 558.15 g/mol, XLogP of 5.43, 10 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-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144966557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).