2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C26H27N3O3 — CID 150826206

IUPAC2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4c(c3)CCC4)ncn2)cc1OC1CCC1
InChIInChI=1S/C26H27N3O3/c30-26(31)22-10-9-20(14-24(22)32-21-5-2-6-21)23-15-25(29-16-28-23)27-12-11-17-7-8-18-3-1-4-19(18)13-17/h7-10,13-16,21H,1-6,11-12H2,(H,30,31)(H,27,28,29)
InChIKeyKKYVMNKFHBIHAI-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.92
Rot. Bonds8

About 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 150826206) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID150826206
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4c(c3)CCC4)ncn2)cc1OC1CCC1
InChIInChI=1S/C26H27N3O3/c30-26(31)22-10-9-20(14-24(22)32-21-5-2-6-21)23-15-25(29-16-28-23)27-12-11-17-7-8-18-3-1-4-19(18)13-17/h7-10,13-16,21H,1-6,11-12H2,(H,30,31)(H,27,28,29)
InChIKeyKKYVMNKFHBIHAI-UHFFFAOYSA-N
XLogP4.92
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic 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

4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 151373650
3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]propanoic acid
CID 66915658
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid
CID 69102568
4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid
CID 135333504
N-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]cyclobutanecarboxamide
CID 110787783
2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380839
4-[6-[2-(2-methoxy-4-methylsulfanylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380741
N-cyclohexyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109342014
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 150826206) is 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2cc(NCCc3ccc4c(c3)CCC4)ncn2)cc1OC1CCC1.
What is the InChIKey of 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is KKYVMNKFHBIHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-26(31)22-10-9-20(14-24(22)32-21-5-2-6-21)23-15-25(29-16-28-23)27-12-11-17-7-8-18-3-1-4-19(18)13-17/h7-10,13-16,21H,1-6,11-12H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150826206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).