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

C35H54N6O4 — CID 59625227

IUPAC2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCC(OCc3ccccc3)CC2)C1
InChIInChI=1S/C35H54N6O4/c1-25(2)23-41(33(43)30-22-38-34(35(3,4)5)39-31(30)37-15-10-18-44-6)28-19-27(20-36-21-28)32(42)40-16-13-29(14-17-40)45-24-26-11-8-7-9-12-26/h7-9,11-12,22,25,27-29,36H,10,13-21,23-24H2,1-6H3,(H,37,38,39)/t27-,28+/m1/s1
InChIKeyCPGFTLMDZPXBJC-IZLXSDGUSA-N
MW622.86 g/mol
LogP4.51
Rot. Bonds13

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

2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 59625227) has the molecular formula C35H54N6O4 and a molecular weight of 622.86 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID59625227
Molecular FormulaC35H54N6O4
Molecular Weight622.86 g/mol
Exact Mass622.42
IUPAC Name2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCC(OCc3ccccc3)CC2)C1
InChIInChI=1S/C35H54N6O4/c1-25(2)23-41(33(43)30-22-38-34(35(3,4)5)39-31(30)37-15-10-18-44-6)28-19-27(20-36-21-28)32(42)40-16-13-29(14-17-40)45-24-26-11-8-7-9-12-26/h7-9,11-12,22,25,27-29,36H,10,13-21,23-24H2,1-6H3,(H,37,38,39)/t27-,28+/m1/s1
InChIKeyCPGFTLMDZPXBJC-IZLXSDGUSA-N
XLogP4.51
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.86
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 59625227) is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-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-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-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)N2CCC(OCc3ccccc3)CC2)C1.
What is the InChIKey of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is CPGFTLMDZPXBJC-IZLXSDGUSA-N. The full InChI is InChI=1S/C35H54N6O4/c1-25(2)23-41(33(43)30-22-38-34(35(3,4)5)39-31(30)37-15-10-18-44-6)28-19-27(20-36-21-28)32(42)40-16-13-29(14-17-40)45-24-26-11-8-7-9-12-26/h7-9,11-12,22,25,27-29,36H,10,13-21,23-24H2,1-6H3,(H,37,38,39)/t27-,28+/m1/s1.
What are the key properties of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 622.86 g/mol, XLogP of 4.51, 13 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-(4-phenylmethoxypiperidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59625227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).