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

C27H46N6O3 — CID 59625279

IUPAC2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-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)N2CCCC2)C1
InChIInChI=1S/C27H46N6O3/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-11-7-8-12-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-10-9-13-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
InChIKeyHZKXMFGUYWMEHU-RTWAWAEBSA-N
MW502.70 g/mol
LogP2.92
Rot. Bonds10

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

2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 59625279) has the molecular formula C27H46N6O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID59625279
Molecular FormulaC27H46N6O3
Molecular Weight502.70 g/mol
Exact Mass502.36
IUPAC Name2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-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)N2CCCC2)C1
InChIInChI=1S/C27H46N6O3/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-11-7-8-12-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-10-9-13-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
InChIKeyHZKXMFGUYWMEHU-RTWAWAEBSA-N
XLogP2.92
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-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-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 59625279) is 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidine-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)N2CCCC2)C1.
What is the InChIKey of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is HZKXMFGUYWMEHU-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H46N6O3/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-11-7-8-12-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-10-9-13-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1.
What are the key properties of 2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
2-tert-butyl-4-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(pyrrolidine-1-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59625279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).