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

C34H53N7O4 — CID 59625597

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

2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625597) has the molecular formula C34H53N7O4 and a molecular weight of 623.84 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-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-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
• PubChem CID: 59625597
• Molecular Formula: C34H53N7O4
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.42
• IUPAC Name: 2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-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)N2CCN(c3ccccc3OC)CC2)C1
• InChI: InChI=1S/C34H53N7O4/c1-24(2)23-41(32(43)27-22-37-33(34(3,4)5)38-30(27)36-13-10-18-44-6)26-19-25(20-35-21-26)31(42)40-16-14-39(15-17-40)28-11-8-9-12-29(28)45-7/h8-9,11-12,22,24-26,35H,10,13-21,23H2,1-7H3,(H,36,37,38)/t25-,26+/m1/s1
• InChIKey: ZIRKHRBOEHGPQE-FTJBHMTQSA-N
• XLogP: 3.66
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-methoxyphenyl)piperazine-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-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625597) is 2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-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-(2-methoxyphenyl)piperazine-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-(2-methoxyphenyl)piperazine-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)N2CCN(c3ccccc3OC)CC2)C1.

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

The InChIKey is ZIRKHRBOEHGPQE-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H53N7O4/c1-24(2)23-41(32(43)27-22-37-33(34(3,4)5)38-30(27)36-13-10-18-44-6)26-19-25(20-35-21-26)31(42)40-16-14-39(15-17-40)28-11-8-9-12-29(28)45-7/h8-9,11-12,22,24-26,35H,10,13-21,23H2,1-7H3,(H,36,37,38)/t25-,26+/m1/s1.

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

2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 623.84 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[(3S,5R)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).