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

C31H41N5O4 — CID 122573815

IUPAC2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5nccc(C(=O)O)n5)CC4(C)C)cc3n2)CC1
InChIInChI=1S/C31H41N5O4/c1-29(2,3)20-16-22(19-8-11-30(4,5)12-9-19)33-23-17-24(40-25(20)23)26(37)36-15-14-35(18-31(36,6)7)28-32-13-10-21(34-28)27(38)39/h10,13,16-17,19H,8-9,11-12,14-15,18H2,1-7H3,(H,38,39)
InChIKeyZWKQPZLFOMJQOA-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.04
Rot. Bonds4

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

2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 122573815) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID122573815
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Name2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5nccc(C(=O)O)n5)CC4(C)C)cc3n2)CC1
InChIInChI=1S/C31H41N5O4/c1-29(2,3)20-16-22(19-8-11-30(4,5)12-9-19)33-23-17-24(40-25(20)23)26(37)36-15-14-35(18-31(36,6)7)28-32-13-10-21(34-28)27(38)39/h10,13,16-17,19H,8-9,11-12,14-15,18H2,1-7H3,(H,38,39)
InChIKeyZWKQPZLFOMJQOA-UHFFFAOYSA-N
XLogP6.04
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-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-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid (CID 122573815) is 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5nccc(C(=O)O)n5)CC4(C)C)cc3n2)CC1.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is ZWKQPZLFOMJQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-29(2,3)20-16-22(19-8-11-30(4,5)12-9-19)33-23-17-24(40-25(20)23)26(37)36-15-14-35(18-31(36,6)7)28-32-13-10-21(34-28)27(38)39/h10,13,16-17,19H,8-9,11-12,14-15,18H2,1-7H3,(H,38,39).
What are the key properties of 2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
2-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 6.04, 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-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 122573815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).