2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride

C21H24Cl3N5O2 — CID 175760886

IUPAC2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(CN2CCc3cc(-c4ccc(CC(=O)O)cc4)ccc32)c(N)n1
InChIInChI=1S/C21H21N5O2.3ClH/c22-20-17(11-24-21(23)25-20)12-26-8-7-16-10-15(5-6-18(16)26)14-3-1-13(2-4-14)9-19(27)28;;;/h1-6,10-11H,7-9,12H2,(H,27,28)(H4,22,23,24,25);3*1H
InChIKeyHCTBSUCETUPUDH-UHFFFAOYSA-N
MW484.82 g/mol
LogP3.76
Rot. Bonds5

About 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride

2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride (PubChem CID 175760886) has the molecular formula C21H24Cl3N5O2 and a molecular weight of 484.82 g/mol. Its IUPAC name is 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride
PubChem CID175760886
Molecular FormulaC21H24Cl3N5O2
Molecular Weight484.82 g/mol
Exact Mass483.10
IUPAC Name2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(CN2CCc3cc(-c4ccc(CC(=O)O)cc4)ccc32)c(N)n1
InChIInChI=1S/C21H21N5O2.3ClH/c22-20-17(11-24-21(23)25-20)12-26-8-7-16-10-15(5-6-18(16)26)14-3-1-13(2-4-14)9-19(27)28;;;/h1-6,10-11H,7-9,12H2,(H,27,28)(H4,22,23,24,25);3*1H
InChIKeyHCTBSUCETUPUDH-UHFFFAOYSA-N
XLogP3.76
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.82
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride 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-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride?
The IUPAC name of 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride (CID 175760886) is 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride?
The canonical SMILES for 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride is Cl.Cl.Cl.Nc1ncc(CN2CCc3cc(-c4ccc(CC(=O)O)cc4)ccc32)c(N)n1.
What is the InChIKey of 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride?
The InChIKey is HCTBSUCETUPUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.3ClH/c22-20-17(11-24-21(23)25-20)12-26-8-7-16-10-15(5-6-18(16)26)14-3-1-13(2-4-14)9-19(27)28;;;/h1-6,10-11H,7-9,12H2,(H,27,28)(H4,22,23,24,25);3*1H.
What are the key properties of 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride?
2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride has a molecular weight of 484.82 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride is sourced from PubChem (CID 175760886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).