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

C28H48N6O3 — CID 59625541

IUPAC2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide
SMILESCCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C28H48N6O3/c1-7-8-9-10-30-24-23(18-31-27(32-24)28(4,5)6)26(36)34(19-20(2)3)22-15-21(16-29-17-22)25(35)33-11-13-37-14-12-33/h18,20-22,29H,7-17,19H2,1-6H3,(H,30,31,32)/t21-,22+/m1/s1
InChIKeyOBCCQWIGAUDFNW-YADHBBJMSA-N
MW516.73 g/mol
LogP3.31
Rot. Bonds10

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

2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide (PubChem CID 59625541) has the molecular formula C28H48N6O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide
PubChem CID59625541
Molecular FormulaC28H48N6O3
Molecular Weight516.73 g/mol
Exact Mass516.38
IUPAC Name2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide
SMILESCCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C28H48N6O3/c1-7-8-9-10-30-24-23(18-31-27(32-24)28(4,5)6)26(36)34(19-20(2)3)22-15-21(16-29-17-22)25(35)33-11-13-37-14-12-33/h18,20-22,29H,7-17,19H2,1-6H3,(H,30,31,32)/t21-,22+/m1/s1
InChIKeyOBCCQWIGAUDFNW-YADHBBJMSA-N
XLogP3.31
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide (CID 59625541) is 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide is CCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide?
The InChIKey is OBCCQWIGAUDFNW-YADHBBJMSA-N. The full InChI is InChI=1S/C28H48N6O3/c1-7-8-9-10-30-24-23(18-31-27(32-24)28(4,5)6)26(36)34(19-20(2)3)22-15-21(16-29-17-22)25(35)33-11-13-37-14-12-33/h18,20-22,29H,7-17,19H2,1-6H3,(H,30,31,32)/t21-,22+/m1/s1.
What are the key properties of 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide?
2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide has a molecular weight of 516.73 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).