2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide

C24H40N8OS — CID 59625602

IUPAC2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCSCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C24H40N8OS/c1-16(2)14-32(18-10-17(11-25-12-18)20-28-15-29-31-20)22(33)19-13-27-23(24(3,4)5)30-21(19)26-8-7-9-34-6/h13,15-18,25H,7-12,14H2,1-6H3,(H,26,27,30)(H,28,29,31)/t17-,18+/m1/s1
InChIKeyMEKZALJVSDGSGT-MSOLQXFVSA-N
MW488.71 g/mol
LogP3.30
Rot. Bonds10

About 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide

2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 59625602) has the molecular formula C24H40N8OS and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID59625602
Molecular FormulaC24H40N8OS
Molecular Weight488.71 g/mol
Exact Mass488.30
IUPAC Name2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCSCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C24H40N8OS/c1-16(2)14-32(18-10-17(11-25-12-18)20-28-15-29-31-20)22(33)19-13-27-23(24(3,4)5)30-21(19)26-8-7-9-34-6/h13,15-18,25H,7-12,14H2,1-6H3,(H,26,27,30)(H,28,29,31)/t17-,18+/m1/s1
InChIKeyMEKZALJVSDGSGT-MSOLQXFVSA-N
XLogP3.30
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 53.30
H-Bond Donors ≤ 53
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-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 59625602) is 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide is CSCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is MEKZALJVSDGSGT-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H40N8OS/c1-16(2)14-32(18-10-17(11-25-12-18)20-28-15-29-31-20)22(33)19-13-27-23(24(3,4)5)30-21(19)26-8-7-9-34-6/h13,15-18,25H,7-12,14H2,1-6H3,(H,26,27,30)(H,28,29,31)/t17-,18+/m1/s1.
What are the key properties of 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide?
2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 488.71 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2-methylpropyl)-4-(3-methylsulfanylpropylamino)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59625602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).