6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C24H30N8O2 — CID 123581354

About 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 123581354) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
• PubChem CID: 123581354
• Molecular Formula: C24H30N8O2
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.25
• IUPAC Name: 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
• SMILES: [H]/N=C(\C(=O)N1CCC(C)(C)C1)C(/C=N/C)NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
• InChI: InChI=1S/C24H30N8O2/c1-24(2)8-9-32(13-24)23(34)20(25)19(12-26-3)31-22(33)21-18(29-16-10-27-14-28-11-16)7-6-17(30-21)15-4-5-15/h6-7,10-12,14-15,19,25,29H,4-5,8-9,13H2,1-3H3,(H,31,33)/b25-20-,26-12+
• InChIKey: KIBQWXNIYNJPEB-MWOAWCIGSA-N
• XLogP: 2.57
• TPSA: 136.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 123581354) is 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is [H]/N=C(\C(=O)N1CCC(C)(C)C1)C(/C=N/C)NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1.

What is the InChIKey of 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The InChIKey is KIBQWXNIYNJPEB-MWOAWCIGSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-24(2)8-9-32(13-24)23(34)20(25)19(12-26-3)31-22(33)21-18(29-16-10-27-14-28-11-16)7-6-17(30-21)15-4-5-15/h6-7,10-12,14-15,19,25,29H,4-5,8-9,13H2,1-3H3,(H,31,33)/b25-20-,26-12+.

What are the key properties of 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[4-(3,3-dimethylpyrrolidin-1-yl)-3-imino-1-methylimino-4-oxobutan-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 123581354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).