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

C26H41F3N6O4 — CID 59625232

IUPAC2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C26H41F3N6O4/c1-25(2,3)24-32-17-20(21(33-24)31-7-5-11-38-4)23(37)35(8-6-26(27,28)29)19-14-18(15-30-16-19)22(36)34-9-12-39-13-10-34/h17-19,30H,5-16H2,1-4H3,(H,31,32,33)/t18-,19+/m1/s1
InChIKeyILZCNWQMEGBDKR-MOPGFXCFSA-N
MW558.65 g/mol
LogP2.45
Rot. Bonds10

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

2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide (PubChem CID 59625232) has the molecular formula C26H41F3N6O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
PubChem CID59625232
Molecular FormulaC26H41F3N6O4
Molecular Weight558.65 g/mol
Exact Mass558.31
IUPAC Name2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C26H41F3N6O4/c1-25(2,3)24-32-17-20(21(33-24)31-7-5-11-38-4)23(37)35(8-6-26(27,28)29)19-14-18(15-30-16-19)22(36)34-9-12-39-13-10-34/h17-19,30H,5-16H2,1-4H3,(H,31,32,33)/t18-,19+/m1/s1
InChIKeyILZCNWQMEGBDKR-MOPGFXCFSA-N
XLogP2.45
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 52.45
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 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide (CID 59625232) is 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The InChIKey is ILZCNWQMEGBDKR-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H41F3N6O4/c1-25(2,3)24-32-17-20(21(33-24)31-7-5-11-38-4)23(37)35(8-6-26(27,28)29)19-14-18(15-30-16-19)22(36)34-9-12-39-13-10-34/h17-19,30H,5-16H2,1-4H3,(H,31,32,33)/t18-,19+/m1/s1.
What are the key properties of 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).