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

C28H46F2N6O3 — CID 59625465

IUPAC2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-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)N2CCC(F)(F)CC2)C1
InChIInChI=1S/C28H46F2N6O3/c1-19(2)18-36(21-14-20(15-31-16-21)24(37)35-11-8-28(29,30)9-12-35)25(38)22-17-33-26(27(3,4)5)34-23(22)32-10-7-13-39-6/h17,19-21,31H,7-16,18H2,1-6H3,(H,32,33,34)/t20-,21+/m1/s1
InChIKeyBLLQQFGUQRJYFA-RTWAWAEBSA-N
MW552.71 g/mol
LogP3.56
Rot. Bonds10

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

2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625465) has the molecular formula C28H46F2N6O3 and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID59625465
Molecular FormulaC28H46F2N6O3
Molecular Weight552.71 g/mol
Exact Mass552.36
IUPAC Name2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-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)N2CCC(F)(F)CC2)C1
InChIInChI=1S/C28H46F2N6O3/c1-19(2)18-36(21-14-20(15-31-16-21)24(37)35-11-8-28(29,30)9-12-35)25(38)22-17-33-26(27(3,4)5)34-23(22)32-10-7-13-39-6/h17,19-21,31H,7-16,18H2,1-6H3,(H,32,33,34)/t20-,21+/m1/s1
InChIKeyBLLQQFGUQRJYFA-RTWAWAEBSA-N
XLogP3.56
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 53.56
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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Related Compounds

CID 25242438
CID 25242438
CID 59625541
CID 59625541
CID 59625209
CID 59625209
CID 59625307
CID 59625307
CID 132291310
CID 132291310
CID 59625165
CID 59625165
CID 59625201
CID 59625201
CID 59625216
CID 59625216
CID 59625232
CID 59625232
CID 59625333
CID 59625333
CID 59625384
CID 59625384
CID 59625395
CID 59625395

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625465) is 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-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)N2CCC(F)(F)CC2)C1.
What is the InChIKey of 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is BLLQQFGUQRJYFA-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H46F2N6O3/c1-19(2)18-36(21-14-20(15-31-16-21)24(37)35-11-8-28(29,30)9-12-35)25(38)22-17-33-26(27(3,4)5)34-23(22)32-10-7-13-39-6/h17,19-21,31H,7-16,18H2,1-6H3,(H,32,33,34)/t20-,21+/m1/s1.
What are the key properties of 2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
2-tert-butyl-N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 552.71 g/mol, XLogP of 3.56, 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-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).