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

C21H24N6O2 — CID 137049660

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

2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile (PubChem CID 137049660) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile.

Molecular Properties

• Compound Name: 2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile
• PubChem CID: 137049660
• Molecular Formula: C21H24N6O2
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.20
• IUPAC Name: 2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile
• SMILES: CCC(C#N)C1=CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
• InChI: InChI=1S/C21H24N6O2/c1-3-14(11-22)15-7-9-26(10-8-15)20(29)17-12-23-27(13(17)2)21-24-18-6-4-5-16(18)19(28)25-21/h7,12,14H,3-6,8-10H2,1-2H3,(H,24,25,28)
• InChIKey: DRIVESFKDNXGQF-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile (CID 137049660) is 2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile.

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

The canonical SMILES for 2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile is CCC(C#N)C1=CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1.

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

The InChIKey is DRIVESFKDNXGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-3-14(11-22)15-7-9-26(10-8-15)20(29)17-12-23-27(13(17)2)21-24-18-6-4-5-16(18)19(28)25-21/h7,12,14H,3-6,8-10H2,1-2H3,(H,24,25,28).

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

2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile has a molecular weight of 392.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile is sourced from PubChem (CID 137049660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).