2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid

C22H35N5O4 — CID 154903869

About 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid

2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid (PubChem CID 154903869) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid.

Molecular Properties

• Compound Name: 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid
• PubChem CID: 154903869
• Molecular Formula: C22H35N5O4
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.27
• IUPAC Name: 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid
• SMILES: Cc1nc2c(c(=O)n1C)CN(C(=O)NCC1(N3CCCCC3)CCCCC1)C2.O=CO
• InChI: InChI=1S/C21H33N5O2.CH2O2/c1-16-23-18-14-25(13-17(18)19(27)24(16)2)20(28)22-15-21(9-5-3-6-10-21)26-11-7-4-8-12-26;2-1-3/h3-15H2,1-2H3,(H,22,28);1H,(H,2,3)
• InChIKey: VCGMTNYSTTVFLH-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid?

The IUPAC name of 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid (CID 154903869) is 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid.

What is the SMILES notation for 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid?

The canonical SMILES for 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid is Cc1nc2c(c(=O)n1C)CN(C(=O)NCC1(N3CCCCC3)CCCCC1)C2.O=CO.

What is the InChIKey of 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid?

The InChIKey is VCGMTNYSTTVFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.CH2O2/c1-16-23-18-14-25(13-17(18)19(27)24(16)2)20(28)22-15-21(9-5-3-6-10-21)26-11-7-4-8-12-26;2-1-3/h3-15H2,1-2H3,(H,22,28);1H,(H,2,3).

What are the key properties of 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid?

2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid has a molecular weight of 433.55 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;formic acid is sourced from PubChem (CID 154903869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).