6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C29H42N6O4 — CID 177323017

IUPAC6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NCCC(C)C)c(C4CCOCC4)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C29H42N6O4/c1-18(2)7-10-30-26-25(21-8-13-39-14-9-21)33-22(16-31-26)27(36)35-12-11-34(17-29(35,5)6)23-15-19(3)24(28(37)38)20(4)32-23/h15-16,18,21H,7-14,17H2,1-6H3,(H,30,31)(H,37,38)
InChIKeyNSESGLFHRMNTPS-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.28
Rot. Bonds8

About 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177323017) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID177323017
Molecular FormulaC29H42N6O4
Molecular Weight538.69 g/mol
Exact Mass538.33
IUPAC Name6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NCCC(C)C)c(C4CCOCC4)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C29H42N6O4/c1-18(2)7-10-30-26-25(21-8-13-39-14-9-21)33-22(16-31-26)27(36)35-12-11-34(17-29(35,5)6)23-15-19(3)24(28(37)38)20(4)32-23/h15-16,18,21H,7-14,17H2,1-6H3,(H,30,31)(H,37,38)
InChIKeyNSESGLFHRMNTPS-UHFFFAOYSA-N
XLogP4.28
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177323017) is 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCN(C(=O)c3cnc(NCCC(C)C)c(C4CCOCC4)n3)C(C)(C)C2)nc(C)c1C(=O)O.
What is the InChIKey of 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is NSESGLFHRMNTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O4/c1-18(2)7-10-30-26-25(21-8-13-39-14-9-21)33-22(16-31-26)27(36)35-12-11-34(17-29(35,5)6)23-15-19(3)24(28(37)38)20(4)32-23/h15-16,18,21H,7-14,17H2,1-6H3,(H,30,31)(H,37,38).
What are the key properties of 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 538.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177323017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).