6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C31H37FN6O3 — CID 177322735

IUPAC6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NCc4ccc(F)cc4)c(CC4CCC4)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C31H37FN6O3/c1-19-14-26(35-20(2)27(19)30(40)41)37-12-13-38(31(3,4)18-37)29(39)25-17-34-28(24(36-25)15-21-6-5-7-21)33-16-22-8-10-23(32)11-9-22/h8-11,14,17,21H,5-7,12-13,15-16,18H2,1-4H3,(H,33,34)(H,40,41)
InChIKeyBMVURGXBQSKGMZ-UHFFFAOYSA-N
MW560.67 g/mol
LogP5.02
Rot. Bonds8

About 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177322735) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID177322735
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NCc4ccc(F)cc4)c(CC4CCC4)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C31H37FN6O3/c1-19-14-26(35-20(2)27(19)30(40)41)37-12-13-38(31(3,4)18-37)29(39)25-17-34-28(24(36-25)15-21-6-5-7-21)33-16-22-8-10-23(32)11-9-22/h8-11,14,17,21H,5-7,12-13,15-16,18H2,1-4H3,(H,33,34)(H,40,41)
InChIKeyBMVURGXBQSKGMZ-UHFFFAOYSA-N
XLogP5.02
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177322735) is 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCN(C(=O)c3cnc(NCc4ccc(F)cc4)c(CC4CCC4)n3)C(C)(C)C2)nc(C)c1C(=O)O.
What is the InChIKey of 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is BMVURGXBQSKGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-19-14-26(35-20(2)27(19)30(40)41)37-12-13-38(31(3,4)18-37)29(39)25-17-34-28(24(36-25)15-21-6-5-7-21)33-16-22-8-10-23(32)11-9-22/h8-11,14,17,21H,5-7,12-13,15-16,18H2,1-4H3,(H,33,34)(H,40,41).
What are the key properties of 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 560.67 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(cyclobutylmethyl)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177322735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).