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

C28H38ClN7O3S — CID 122185895

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

5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 122185895) has the molecular formula C28H38ClN7O3S and a molecular weight of 588.18 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-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-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 122185895
• Molecular Formula: C28H38ClN7O3S
• Molecular Weight: 588.18 g/mol
• Exact Mass: 587.24
• IUPAC Name: 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-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(OCC2CC2)cc1C1CCN(C)CC1
• InChI: InChI=1S/C28H38ClN7O3S/c1-17(2)40(37,38)27-24(15-36(5)34-27)31-26-22(29)14-30-28(33-26)32-23-12-18(3)21(20-8-10-35(4)11-9-20)13-25(23)39-16-19-6-7-19/h12-15,17,19-20H,6-11,16H2,1-5H3,(H2,30,31,32,33)
• InChIKey: JCMMWGRBWQRXDR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.18
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-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-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 122185895) is 5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-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-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-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-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-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(OCC2CC2)cc1C1CCN(C)CC1.

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

The InChIKey is JCMMWGRBWQRXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3S/c1-17(2)40(37,38)27-24(15-36(5)34-27)31-26-22(29)14-30-28(33-26)32-23-12-18(3)21(20-8-10-35(4)11-9-20)13-25(23)39-16-19-6-7-19/h12-15,17,19-20H,6-11,16H2,1-5H3,(H2,30,31,32,33).

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

5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 588.18 g/mol, XLogP of 5.44, 10 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-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122185895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).