2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid

C29H28ClN5O5 — CID 122574210

IUPAC2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C29H28ClN5O5/c1-28(2,3)19-12-20(16-6-8-18(30)9-7-16)33-21-13-22(40-23(19)21)24(36)35-11-10-34(26(39)29(35,4)5)27-31-14-17(15-32-27)25(37)38/h6-9,12-15H,10-11H2,1-5H3,(H,37,38)
InChIKeyGQTMHOKTTRLKKI-UHFFFAOYSA-N
MW562.03 g/mol
LogP5.20
Rot. Bonds4

About 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 122574210) has the molecular formula C29H28ClN5O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID122574210
Molecular FormulaC29H28ClN5O5
Molecular Weight562.03 g/mol
Exact Mass561.18
IUPAC Name2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C29H28ClN5O5/c1-28(2,3)19-12-20(16-6-8-18(30)9-7-16)33-21-13-22(40-23(19)21)24(36)35-11-10-34(26(39)29(35,4)5)27-31-14-17(15-32-27)25(37)38/h6-9,12-15H,10-11H2,1-5H3,(H,37,38)
InChIKeyGQTMHOKTTRLKKI-UHFFFAOYSA-N
XLogP5.20
TPSA129.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid (CID 122574210) is 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)C(=O)C3(C)C)oc12.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is GQTMHOKTTRLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5/c1-28(2,3)19-12-20(16-6-8-18(30)9-7-16)33-21-13-22(40-23(19)21)24(36)35-11-10-34(26(39)29(35,4)5)27-31-14-17(15-32-27)25(37)38/h6-9,12-15H,10-11H2,1-5H3,(H,37,38).
What are the key properties of 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 562.03 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 122574210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).