2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile

C27H32N8O2 — CID 155352752

About 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile

2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile (PubChem CID 155352752) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile
• PubChem CID: 155352752
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)C[C@H]2CN(C(=O)C(C=O)NC3CCCCC3)C[C@H]2C1
• InChI: InChI=1S/C27H32N8O2/c28-8-7-27(35-15-20(12-32-35)24-22-6-9-29-25(22)31-17-30-24)10-18-13-34(14-19(18)11-27)26(37)23(16-36)33-21-4-2-1-3-5-21/h6,9,12,15-19,21,23,33H,1-5,7,10-11,13-14H2,(H,29,30,31)/t18-,19+,23?,27?
• InChIKey: XXLZKOPWQNWKTP-XKXWHDDSSA-N
• XLogP: 2.79
• TPSA: 132.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

The IUPAC name of 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile (CID 155352752) is 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile.

What is the SMILES notation for 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

The canonical SMILES for 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)C[C@H]2CN(C(=O)C(C=O)NC3CCCCC3)C[C@H]2C1.

What is the InChIKey of 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

The InChIKey is XXLZKOPWQNWKTP-XKXWHDDSSA-N. The full InChI is InChI=1S/C27H32N8O2/c28-8-7-27(35-15-20(12-32-35)24-22-6-9-29-25(22)31-17-30-24)10-18-13-34(14-19(18)11-27)26(37)23(16-36)33-21-4-2-1-3-5-21/h6,9,12,15-19,21,23,33H,1-5,7,10-11,13-14H2,(H,29,30,31)/t18-,19+,23?,27?.

What are the key properties of 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile?

2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile has a molecular weight of 500.61 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-2-[2-(cyclohexylamino)-3-oxopropanoyl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile is sourced from PubChem (CID 155352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).