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

C33H50N6O4 — CID 59625463

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

2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 59625463) has the molecular formula C33H50N6O4 and a molecular weight of 594.80 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 59625463
• Molecular Formula: C33H50N6O4
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.39
• IUPAC Name: 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOC(c3ccccc3)C2)C1
• InChI: InChI=1S/C33H50N6O4/c1-23(2)21-39(31(41)27-20-36-32(33(3,4)5)37-29(27)35-13-10-15-42-6)26-17-25(18-34-19-26)30(40)38-14-16-43-28(22-38)24-11-8-7-9-12-24/h7-9,11-12,20,23,25-26,28,34H,10,13-19,21-22H2,1-6H3,(H,35,36,37)/t25-,26+,28?/m1/s1
• InChIKey: QTVBOKRCWITDRV-OQKNHUCHSA-N
• XLogP: 3.90
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 59625463) is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOC(c3ccccc3)C2)C1.

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

The InChIKey is QTVBOKRCWITDRV-OQKNHUCHSA-N. The full InChI is InChI=1S/C33H50N6O4/c1-23(2)21-39(31(41)27-20-36-32(33(3,4)5)37-29(27)35-13-10-15-42-6)26-17-25(18-34-19-26)30(40)38-14-16-43-28(22-38)24-11-8-7-9-12-24/h7-9,11-12,20,23,25-26,28,34H,10,13-19,21-22H2,1-6H3,(H,35,36,37)/t25-,26+,28?/m1/s1.

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

2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 594.80 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(2-phenylmorpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59625463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).