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

C26H33ClN6O4S — CID 126747059

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(oxan-4-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-(oxan-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 126747059) has the molecular formula C26H33ClN6O4S and a molecular weight of 561.11 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(oxan-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-cyclopropyloxy-5-methyl-4-(oxan-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 126747059
• Molecular Formula: C26H33ClN6O4S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.20
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(oxan-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(OC2CC2)cc1C1CCOCC1
• InChI: InChI=1S/C26H33ClN6O4S/c1-15(2)38(34,35)25-22(14-33(4)32-25)29-24-20(27)13-28-26(31-24)30-21-11-16(3)19(17-7-9-36-10-8-17)12-23(21)37-18-5-6-18/h11-15,17-18H,5-10H2,1-4H3,(H2,28,29,30,31)
• InChIKey: CBNTZTDYPLUBLE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	5.28
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-(oxan-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-cyclopropyloxy-5-methyl-4-(oxan-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 126747059) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(oxan-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-cyclopropyloxy-5-methyl-4-(oxan-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-cyclopropyloxy-5-methyl-4-(oxan-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(OC2CC2)cc1C1CCOCC1.

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

The InChIKey is CBNTZTDYPLUBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O4S/c1-15(2)38(34,35)25-22(14-33(4)32-25)29-24-20(27)13-28-26(31-24)30-21-11-16(3)19(17-7-9-36-10-8-17)12-23(21)37-18-5-6-18/h11-15,17-18H,5-10H2,1-4H3,(H2,28,29,30,31).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(oxan-4-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-(oxan-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 561.11 g/mol, XLogP of 5.28, 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-(oxan-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126747059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).