2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine

C28H28ClN7O — CID 159735285

IUPAC2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCC1=CC(Nc2cc(N3CCN(c4ccncc4)CC3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)=NC1
InChIInChI=1S/C28H28ClN7O/c1-18-13-20-3-4-23(27(29)22(20)14-18)37-28-33-25(32-24-15-19(2)17-31-24)16-26(34-28)36-11-9-35(10-12-36)21-5-7-30-8-6-21/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeyRFRDTYSPBOVILM-UHFFFAOYSA-N
MW514.03 g/mol
LogP5.37
Rot. Bonds5

About 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine

2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 159735285) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID159735285
Molecular FormulaC28H28ClN7O
Molecular Weight514.03 g/mol
Exact Mass513.20
IUPAC Name2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCC1=CC(Nc2cc(N3CCN(c4ccncc4)CC3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)=NC1
InChIInChI=1S/C28H28ClN7O/c1-18-13-20-3-4-23(27(29)22(20)14-18)37-28-33-25(32-24-15-19(2)17-31-24)16-26(34-28)36-11-9-35(10-12-36)21-5-7-30-8-6-21/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeyRFRDTYSPBOVILM-UHFFFAOYSA-N
XLogP5.37
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine 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

1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 158486282
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-phenylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 157184546
N-(3-tert-butyl-2H-pyrrol-5-yl)-2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 158726730
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 157341776
2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 158496616
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 159385157
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 158982141
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-pyridin-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 158014359
2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 157447284
[4-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 159031183
1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 158771841
N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine
CID 158427315

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine (CID 159735285) is 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine is CC1=CC(Nc2cc(N3CCN(c4ccncc4)CC3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)=NC1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is RFRDTYSPBOVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c1-18-13-20-3-4-23(27(29)22(20)14-18)37-28-33-25(32-24-15-19(2)17-31-24)16-26(34-28)36-11-9-35(10-12-36)21-5-7-30-8-6-21/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 514.03 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 159735285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).