6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C30H38N6O3 — CID 177323004

IUPAC6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1ccc(CNc2ncc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc2C(C)C)cc1
InChIInChI=1S/C30H38N6O3/c1-18(2)26-27(31-15-22-10-8-19(3)9-11-22)32-16-23(34-26)28(37)36-13-12-35(17-30(36,6)7)24-14-20(4)25(29(38)39)21(5)33-24/h8-11,14,16,18H,12-13,15,17H2,1-7H3,(H,31,32)(H,38,39)
InChIKeyDKQMQRTZJSHWEE-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.97
Rot. Bonds7

About 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177323004) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID177323004
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1ccc(CNc2ncc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc2C(C)C)cc1
InChIInChI=1S/C30H38N6O3/c1-18(2)26-27(31-15-22-10-8-19(3)9-11-22)32-16-23(34-26)28(37)36-13-12-35(17-30(36,6)7)24-14-20(4)25(29(38)39)21(5)33-24/h8-11,14,16,18H,12-13,15,17H2,1-7H3,(H,31,32)(H,38,39)
InChIKeyDKQMQRTZJSHWEE-UHFFFAOYSA-N
XLogP4.97
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177323004) is 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1ccc(CNc2ncc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc2C(C)C)cc1.
What is the InChIKey of 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is DKQMQRTZJSHWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-18(2)26-27(31-15-22-10-8-19(3)9-11-22)32-16-23(34-26)28(37)36-13-12-35(17-30(36,6)7)24-14-20(4)25(29(38)39)21(5)33-24/h8-11,14,16,18H,12-13,15,17H2,1-7H3,(H,31,32)(H,38,39).
What are the key properties of 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 530.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177323004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).