[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

C24H27FN6O2 — CID 159031183

IUPAC[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
SMILESCC1=CC(Nc2cc(N3CCNC(CO)C3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C24H27FN6O2/c1-14-7-16-3-4-19(23(25)18(16)8-14)33-24-29-21(28-20-9-15(2)11-27-20)10-22(30-24)31-6-5-26-17(12-31)13-32/h3-4,8-10,17,26,32H,5-7,11-13H2,1-2H3,(H,27,28,29,30)
InChIKeyZABHEMDBWPRKGK-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.91
Rot. Bonds5

About [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

[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 (PubChem CID 159031183) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159031183
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name[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
SMILESCC1=CC(Nc2cc(N3CCNC(CO)C3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C24H27FN6O2/c1-14-7-16-3-4-19(23(25)18(16)8-14)33-24-29-21(28-20-9-15(2)11-27-20)10-22(30-24)31-6-5-26-17(12-31)13-32/h3-4,8-10,17,26,32H,5-7,11-13H2,1-2H3,(H,27,28,29,30)
InChIKeyZABHEMDBWPRKGK-UHFFFAOYSA-N
XLogP2.91
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

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-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(3-methylpiperazin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 157361018
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
N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(3,5-dimethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine
CID 158427313
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
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-[(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
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
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
4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one
CID 160959042
[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 90147371

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=CC(Nc2cc(N3CCNC(CO)C3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1.
What is the InChIKey of [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?
The InChIKey is ZABHEMDBWPRKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-14-7-16-3-4-19(23(25)18(16)8-14)33-24-29-21(28-20-9-15(2)11-27-20)10-22(30-24)31-6-5-26-17(12-31)13-32/h3-4,8-10,17,26,32H,5-7,11-13H2,1-2H3,(H,27,28,29,30).
What are the key properties of [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?
[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 has a molecular weight of 450.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159031183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).