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

C34H52N6O4 — CID 59625528

IUPACN-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOC(Cc3ccccc3)C2)C1
InChIInChI=1S/C34H52N6O4/c1-24(2)22-40(32(42)29-21-37-33(34(3,4)5)38-30(29)36-13-10-15-43-6)27-18-26(19-35-20-27)31(41)39-14-16-44-28(23-39)17-25-11-8-7-9-12-25/h7-9,11-12,21,24,26-28,35H,10,13-20,22-23H2,1-6H3,(H,36,37,38)/t26-,27+,28?/m1/s1
InChIKeyZNXMSKLDRASNBY-ANUFDVCNSA-N
MW608.83 g/mol
LogP3.77
Rot. Bonds12

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

N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625528) has the molecular formula C34H52N6O4 and a molecular weight of 608.83 g/mol. Its IUPAC name is N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID59625528
Molecular FormulaC34H52N6O4
Molecular Weight608.83 g/mol
Exact Mass608.41
IUPAC NameN-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOC(Cc3ccccc3)C2)C1
InChIInChI=1S/C34H52N6O4/c1-24(2)22-40(32(42)29-21-37-33(34(3,4)5)38-30(29)36-13-10-15-43-6)27-18-26(19-35-20-27)31(41)39-14-16-44-28(23-39)17-25-11-8-7-9-12-25/h7-9,11-12,21,24,26-28,35H,10,13-20,22-23H2,1-6H3,(H,36,37,38)/t26-,27+,28?/m1/s1
InChIKeyZNXMSKLDRASNBY-ANUFDVCNSA-N
XLogP3.77
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.83
LogP ≤ 53.77
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-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625528) is N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-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)N2CCOC(Cc3ccccc3)C2)C1.
What is the InChIKey of N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is ZNXMSKLDRASNBY-ANUFDVCNSA-N. The full InChI is InChI=1S/C34H52N6O4/c1-24(2)22-40(32(42)29-21-37-33(34(3,4)5)38-30(29)36-13-10-15-43-6)27-18-26(19-35-20-27)31(41)39-14-16-44-28(23-39)17-25-11-8-7-9-12-25/h7-9,11-12,21,24,26-28,35H,10,13-20,22-23H2,1-6H3,(H,36,37,38)/t26-,27+,28?/m1/s1.
What are the key properties of N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 608.83 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-(2-benzylmorpholine-4-carbonyl)piperidin-3-yl]-2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).