2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine

C25H34N6O2S2 — CID 123478850

About 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine

2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine (PubChem CID 123478850) has the molecular formula C25H34N6O2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine
• PubChem CID: 123478850
• Molecular Formula: C25H34N6O2S2
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine
• SMILES: Cc1nc(NC2CCC2)nc(NC2CCC(C(C)(C)S(C)(=O)=O)C2)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C25H34N6O2S2/c1-14-20(23-30-21-15(2)26-12-11-19(21)34-23)22(31-24(27-14)29-17-7-6-8-17)28-18-10-9-16(13-18)25(3,4)35(5,32)33/h11-12,16-18H,6-10,13H2,1-5H3,(H2,27,28,29,31)
• InChIKey: QCHLEPVDOCLBPT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine (CID 123478850) is 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine is Cc1nc(NC2CCC2)nc(NC2CCC(C(C)(C)S(C)(=O)=O)C2)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?

The InChIKey is QCHLEPVDOCLBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S2/c1-14-20(23-30-21-15(2)26-12-11-19(21)34-23)22(31-24(27-14)29-17-7-6-8-17)28-18-10-9-16(13-18)25(3,4)35(5,32)33/h11-12,16-18H,6-10,13H2,1-5H3,(H2,27,28,29,31).

What are the key properties of 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine?

2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine has a molecular weight of 514.72 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).