4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid

C31H29N9O4 — CID 142474184

IUPAC4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C31H29N9O4/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24/h1-8,13-15,24H,9-12,16-18H2,(H,42,43)(H,32,33,34)(H,35,36,38)
InChIKeyBNYKWVMLHUHVRY-UHFFFAOYSA-N
MW591.63 g/mol
LogP2.90
Rot. Bonds9

About 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid

4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid (PubChem CID 142474184) has the molecular formula C31H29N9O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid
PubChem CID142474184
Molecular FormulaC31H29N9O4
Molecular Weight591.63 g/mol
Exact Mass591.23
IUPAC Name4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C31H29N9O4/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24/h1-8,13-15,24H,9-12,16-18H2,(H,42,43)(H,32,33,34)(H,35,36,38)
InChIKeyBNYKWVMLHUHVRY-UHFFFAOYSA-N
XLogP2.90
TPSA164.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.63
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid (CID 142474184) is 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.
What is the InChIKey of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid?
The InChIKey is BNYKWVMLHUHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O4/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24/h1-8,13-15,24H,9-12,16-18H2,(H,42,43)(H,32,33,34)(H,35,36,38).
What are the key properties of 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid?
4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid has a molecular weight of 591.63 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 142474184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).