N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

C26H31N9O2 — CID 58563415

IUPACN-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(C(C)(C)C)no2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C26H31N9O2/c1-17-22(11-19(14-28-17)25(36)29-24-12-23(31-37-24)26(2,3)4)35-16-21(30-32-35)18-10-20(15-27-13-18)34-8-6-33(5)7-9-34/h10-16H,6-9H2,1-5H3,(H,29,36)
InChIKeyFLUQXXGVIRVGQU-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.32
Rot. Bonds5

About N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 58563415) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
PubChem CID58563415
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC NameN-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(C(C)(C)C)no2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C26H31N9O2/c1-17-22(11-19(14-28-17)25(36)29-24-12-23(31-37-24)26(2,3)4)35-16-21(30-32-35)18-10-20(15-27-13-18)34-8-6-33(5)7-9-34/h10-16H,6-9H2,1-5H3,(H,29,36)
InChIKeyFLUQXXGVIRVGQU-UHFFFAOYSA-N
XLogP3.32
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (CID 58563415) is N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(C(C)(C)C)no2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1.
What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is FLUQXXGVIRVGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-17-22(11-19(14-28-17)25(36)29-24-12-23(31-37-24)26(2,3)4)35-16-21(30-32-35)18-10-20(15-27-13-18)34-8-6-33(5)7-9-34/h10-16H,6-9H2,1-5H3,(H,29,36).
What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 501.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58563415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).