6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

C29H37N9O2 — CID 58563570

IUPAC6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCCC(C)(C)c1cc(NC(=O)c2cnc(C)c(-n3cc(-c4cncc(N5CCN(C(C)C)CC5)c4)nn3)c2)on1
InChIInChI=1S/C29H37N9O2/c1-7-29(5,6)26-14-27(40-34-26)32-28(39)22-13-25(20(4)31-16-22)38-18-24(33-35-38)21-12-23(17-30-15-21)37-10-8-36(9-11-37)19(2)3/h12-19H,7-11H2,1-6H3,(H,32,39)
InChIKeyAYTBFWKAJVXRIF-UHFFFAOYSA-N
MW543.68 g/mol
LogP4.49
Rot. Bonds8

About 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 58563570) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
PubChem CID58563570
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCCC(C)(C)c1cc(NC(=O)c2cnc(C)c(-n3cc(-c4cncc(N5CCN(C(C)C)CC5)c4)nn3)c2)on1
InChIInChI=1S/C29H37N9O2/c1-7-29(5,6)26-14-27(40-34-26)32-28(39)22-13-25(20(4)31-16-22)38-18-24(33-35-38)21-12-23(17-30-15-21)37-10-8-36(9-11-37)19(2)3/h12-19H,7-11H2,1-6H3,(H,32,39)
InChIKeyAYTBFWKAJVXRIF-UHFFFAOYSA-N
XLogP4.49
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (CID 58563570) is 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is CCC(C)(C)c1cc(NC(=O)c2cnc(C)c(-n3cc(-c4cncc(N5CCN(C(C)C)CC5)c4)nn3)c2)on1.
What is the InChIKey of 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is AYTBFWKAJVXRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-7-29(5,6)26-14-27(40-34-26)32-28(39)22-13-25(20(4)31-16-22)38-18-24(33-35-38)21-12-23(17-30-15-21)37-10-8-36(9-11-37)19(2)3/h12-19H,7-11H2,1-6H3,(H,32,39).
What are the key properties of 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58563570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).