6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid

C29H31ClN6O3 — CID 163389794

IUPAC6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc(Cl)cc2)n2ccc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3(C)C)nc12
InChIInChI=1S/C29H31ClN6O3/c1-28(2,3)23-25-32-21(12-13-35(25)24(33-23)18-6-9-20(30)10-7-18)26(37)36-15-14-34(17-29(36,4)5)22-11-8-19(16-31-22)27(38)39/h6-13,16H,14-15,17H2,1-5H3,(H,38,39)
InChIKeyWDKOTPUNBANOCT-UHFFFAOYSA-N
MW547.06 g/mol
LogP5.18
Rot. Bonds4

About 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 163389794) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID163389794
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC Name6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc(Cl)cc2)n2ccc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3(C)C)nc12
InChIInChI=1S/C29H31ClN6O3/c1-28(2,3)23-25-32-21(12-13-35(25)24(33-23)18-6-9-20(30)10-7-18)26(37)36-15-14-34(17-29(36,4)5)22-11-8-19(16-31-22)27(38)39/h6-13,16H,14-15,17H2,1-5H3,(H,38,39)
InChIKeyWDKOTPUNBANOCT-UHFFFAOYSA-N
XLogP5.18
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate
CID 163389976
6-[3-methyl-3-(4-methylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 166359477
6-(3-hydroxy-3-methylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 103356410
6-(3,3-difluoroazetidin-1-yl)pyridine-3-carboxylic acid
CID 121200824
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 138997981
2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 170606592
6-(2,2-dimethylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 43593037
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
CID 134296865
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 63161227
2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
CID 134296694

Frequently Asked Questions

What is the IUPAC name of 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 163389794) is 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)c1nc(-c2ccc(Cl)cc2)n2ccc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3(C)C)nc12.
What is the InChIKey of 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is WDKOTPUNBANOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-28(2,3)23-25-32-21(12-13-35(25)24(33-23)18-6-9-20(30)10-7-18)26(37)36-15-14-34(17-29(36,4)5)22-11-8-19(16-31-22)27(38)39/h6-13,16H,14-15,17H2,1-5H3,(H,38,39).
What are the key properties of 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 547.06 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,5-a]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163389794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).