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

C35H54N6O4 — CID 143793140

IUPACN-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)CC1CNC[C@H](C(=O)N2CCOC(Cc3ccccc3)C2)C1
InChIInChI=1S/C35H54N6O4/c1-25(2)22-41(33(43)30-21-38-34(35(3,4)5)39-31(30)37-13-10-15-44-6)23-27-17-28(20-36-19-27)32(42)40-14-16-45-29(24-40)18-26-11-8-7-9-12-26/h7-9,11-12,21,25,27-29,36H,10,13-20,22-24H2,1-6H3,(H,37,38,39)/t27?,28-,29?/m1/s1
InChIKeyDMGCZEBROGDWEI-YOXBCDPKSA-N
MW622.86 g/mol
LogP4.02
Rot. Bonds13

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

N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 143793140) has the molecular formula C35H54N6O4 and a molecular weight of 622.86 g/mol. Its IUPAC name is N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID143793140
Molecular FormulaC35H54N6O4
Molecular Weight622.86 g/mol
Exact Mass622.42
IUPAC NameN-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)CC1CNC[C@H](C(=O)N2CCOC(Cc3ccccc3)C2)C1
InChIInChI=1S/C35H54N6O4/c1-25(2)22-41(33(43)30-21-38-34(35(3,4)5)39-31(30)37-13-10-15-44-6)23-27-17-28(20-36-19-27)32(42)40-14-16-45-29(24-40)18-26-11-8-7-9-12-26/h7-9,11-12,21,25,27-29,36H,10,13-20,22-24H2,1-6H3,(H,37,38,39)/t27?,28-,29?/m1/s1
InChIKeyDMGCZEBROGDWEI-YOXBCDPKSA-N
XLogP4.02
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 ≤ 54.02
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 N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 143793140) is N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)CC1CNC[C@H](C(=O)N2CCOC(Cc3ccccc3)C2)C1.
What is the InChIKey of N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is DMGCZEBROGDWEI-YOXBCDPKSA-N. The full InChI is InChI=1S/C35H54N6O4/c1-25(2)22-41(33(43)30-21-38-34(35(3,4)5)39-31(30)37-13-10-15-44-6)23-27-17-28(20-36-19-27)32(42)40-14-16-45-29(24-40)18-26-11-8-7-9-12-26/h7-9,11-12,21,25,27-29,36H,10,13-20,22-24H2,1-6H3,(H,37,38,39)/t27?,28-,29?/m1/s1.
What are the key properties of N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 622.86 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]methyl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 143793140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).