2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

C28H47FN6O3 — CID 59625333

About 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625333) has the molecular formula C28H47FN6O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• PubChem CID: 59625333
• Molecular Formula: C28H47FN6O3
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.37
• IUPAC Name: 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-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(=O)N2CCC(F)CC2)C1
• InChI: InChI=1S/C28H47FN6O3/c1-19(2)18-35(22-14-20(15-30-16-22)25(36)34-11-8-21(29)9-12-34)26(37)23-17-32-27(28(3,4)5)33-24(23)31-10-7-13-38-6/h17,19-22,30H,7-16,18H2,1-6H3,(H,31,32,33)/t20-,22+/m1/s1
• InChIKey: UOBPIMPARHOMNW-IRLDBZIGSA-N
• XLogP: 3.26
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
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-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625333) is 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-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(=O)N2CCC(F)CC2)C1.

What is the InChIKey of 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The InChIKey is UOBPIMPARHOMNW-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H47FN6O3/c1-19(2)18-35(22-14-20(15-30-16-22)25(36)34-11-8-21(29)9-12-34)26(37)23-17-32-27(28(3,4)5)33-24(23)31-10-7-13-38-6/h17,19-22,30H,7-16,18H2,1-6H3,(H,31,32,33)/t20-,22+/m1/s1.

What are the key properties of 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?

2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 534.72 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[(3S,5R)-5-(4-fluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).