2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

C23H40N6O3 — CID 59625209

About 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625209) has the molecular formula C23H40N6O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• PubChem CID: 59625209
• Molecular Formula: C23H40N6O3
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.32
• IUPAC Name: 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(N)=O)C1
• InChI: InChI=1S/C23H40N6O3/c1-15(2)14-29(17-10-16(19(24)30)11-25-12-17)21(31)18-13-27-22(23(3,4)5)28-20(18)26-8-7-9-32-6/h13,15-17,25H,7-12,14H2,1-6H3,(H2,24,30)(H,26,27,28)/t16-,17+/m1/s1
• InChIKey: UDGOQNBHRYYFSR-SJORKVTESA-N
• XLogP: 1.78
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625209) is 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(N)=O)C1.

What is the InChIKey of 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The InChIKey is UDGOQNBHRYYFSR-SJORKVTESA-N. The full InChI is InChI=1S/C23H40N6O3/c1-15(2)14-29(17-10-16(19(24)30)11-25-12-17)21(31)18-13-27-22(23(3,4)5)28-20(18)26-8-7-9-32-6/h13,15-17,25H,7-12,14H2,1-6H3,(H2,24,30)(H,26,27,28)/t16-,17+/m1/s1.

What are the key properties of 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).