2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile

C23H30N6O2 — CID 137049259

About 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile

2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile (PubChem CID 137049259) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile.

Molecular Properties

• Compound Name: 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
• PubChem CID: 137049259
• Molecular Formula: C23H30N6O2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.24
• IUPAC Name: 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
• SMILES: CCC(C#N)(CC)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
• InChI: InChI=1S/C23H30N6O2/c1-4-23(5-2,14-24)16-9-11-28(12-10-16)21(31)18-13-25-29(15(18)3)22-26-19-8-6-7-17(19)20(30)27-22/h13,16H,4-12H2,1-3H3,(H,26,27,30)
• InChIKey: BRUXKLOXIXLHST-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?

The IUPAC name of 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile (CID 137049259) is 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile.

What is the SMILES notation for 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?

The canonical SMILES for 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile is CCC(C#N)(CC)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1.

What is the InChIKey of 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?

The InChIKey is BRUXKLOXIXLHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-23(5-2,14-24)16-9-11-28(12-10-16)21(31)18-13-25-29(15(18)3)22-26-19-8-6-7-17(19)20(30)27-22/h13,16H,4-12H2,1-3H3,(H,26,27,30).

What are the key properties of 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?

2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile has a molecular weight of 422.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile is sourced from PubChem (CID 137049259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).