5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride

C25H24Cl3N5O — CID 163290336

IUPAC5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(CN2CCc3cc(-c4ccc5c(c4)oc4ccccc45)ccc32)c(N)n1
InChIInChI=1S/C25H21N5O.3ClH/c26-24-18(13-28-25(27)29-24)14-30-10-9-17-11-15(6-8-21(17)30)16-5-7-20-19-3-1-2-4-22(19)31-23(20)12-16;;;/h1-8,11-13H,9-10,14H2,(H4,26,27,28,29);3*1H
InChIKeyXWNVTWZRQPTXBJ-UHFFFAOYSA-N
MW516.86 g/mol
LogP6.04
Rot. Bonds3

About 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride

5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride (PubChem CID 163290336) has the molecular formula C25H24Cl3N5O and a molecular weight of 516.86 g/mol. Its IUPAC name is 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride.

Molecular Properties

Compound Name5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride
PubChem CID163290336
Molecular FormulaC25H24Cl3N5O
Molecular Weight516.86 g/mol
Exact Mass515.10
IUPAC Name5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(CN2CCc3cc(-c4ccc5c(c4)oc4ccccc45)ccc32)c(N)n1
InChIInChI=1S/C25H21N5O.3ClH/c26-24-18(13-28-25(27)29-24)14-30-10-9-17-11-15(6-8-21(17)30)16-5-7-20-19-3-1-2-4-22(19)31-23(20)12-16;;;/h1-8,11-13H,9-10,14H2,(H4,26,27,28,29);3*1H
InChIKeyXWNVTWZRQPTXBJ-UHFFFAOYSA-N
XLogP6.04
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride with MolForge

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Related Compounds

5-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]naphthalene-2-carboxylic acid
CID 163290206
1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
CID 175760923
potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 163290172
7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride
CID 163290191
N-[4-([1]benzofuro[2,3-b]pyridin-3-yl)phenyl]-4-dibenzofuran-3-yl-N-(4-dibenzofuran-3-ylphenyl)aniline
CID 168765502
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372
2-(10-dibenzofuran-3-yltriphenylen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166925810
2-(7-dibenzofuran-3-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953288
3-naphthalen-2-yldibenzofuran
CID 68932481
3-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118231138
2-[7-(4-dibenzofuran-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166009557
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269

Frequently Asked Questions

What is the IUPAC name of 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride?
The IUPAC name of 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride (CID 163290336) is 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride.
What is the SMILES notation for 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride?
The canonical SMILES for 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride is Cl.Cl.Cl.Nc1ncc(CN2CCc3cc(-c4ccc5c(c4)oc4ccccc45)ccc32)c(N)n1.
What is the InChIKey of 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride?
The InChIKey is XWNVTWZRQPTXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O.3ClH/c26-24-18(13-28-25(27)29-24)14-30-10-9-17-11-15(6-8-21(17)30)16-5-7-20-19-3-1-2-4-22(19)31-23(20)12-16;;;/h1-8,11-13H,9-10,14H2,(H4,26,27,28,29);3*1H.
What are the key properties of 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride?
5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride has a molecular weight of 516.86 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-dibenzofuran-3-yl-2,3-dihydroindol-1-yl)methyl]pyrimidine-2,4-diamine;trihydrochloride is sourced from PubChem (CID 163290336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).