5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine

C23H34ClN7O2S — CID 159783098

About 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine

5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 159783098) has the molecular formula C23H34ClN7O2S and a molecular weight of 508.09 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 159783098
• Molecular Formula: C23H34ClN7O2S
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.22
• IUPAC Name: 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine
• SMILES: CC(C)(C)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(S(=O)(=O)CC5CC5)CC4C3)n2)cn1
• InChI: InChI=1S/C23H34ClN7O2S/c1-23(2,3)14-30-12-19(8-26-30)28-22-25-9-20(24)21(29-22)27-18-6-16-10-31(11-17(16)7-18)34(32,33)13-15-4-5-15/h8-9,12,15-18H,4-7,10-11,13-14H2,1-3H3,(H2,25,27,28,29)
• InChIKey: ZIYGMHPKCDIWLQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 159783098) is 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine is CC(C)(C)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(S(=O)(=O)CC5CC5)CC4C3)n2)cn1.

What is the InChIKey of 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

The InChIKey is ZIYGMHPKCDIWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN7O2S/c1-23(2,3)14-30-12-19(8-26-30)28-22-25-9-20(24)21(29-22)27-18-6-16-10-31(11-17(16)7-18)34(32,33)13-15-4-5-15/h8-9,12,15-18H,4-7,10-11,13-14H2,1-3H3,(H2,25,27,28,29).

What are the key properties of 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 508.09 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159783098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).