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

C28H28FN7O — CID 158014359

IUPAC2-[(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
SMILESCC1=Cc2c(ccc(Oc3nc(NC4=NCC(c5ccccn5)=C4)cc(N4CCN(C)CC4)n3)c2F)C1
InChIInChI=1S/C28H28FN7O/c1-18-13-19-6-7-23(27(29)21(19)14-18)37-28-33-25(16-26(34-28)36-11-9-35(2)10-12-36)32-24-15-20(17-31-24)22-5-3-4-8-30-22/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeyNJEOPLFZHRMJKO-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.42
Rot. Bonds5

About 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

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 (PubChem CID 158014359) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158014359
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name2-[(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
SMILESCC1=Cc2c(ccc(Oc3nc(NC4=NCC(c5ccccn5)=C4)cc(N4CCN(C)CC4)n3)c2F)C1
InChIInChI=1S/C28H28FN7O/c1-18-13-19-6-7-23(27(29)21(19)14-18)37-28-33-25(16-26(34-28)36-11-9-35(2)10-12-36)32-24-15-20(17-31-24)22-5-3-4-8-30-22/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeyNJEOPLFZHRMJKO-UHFFFAOYSA-N
XLogP4.42
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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
N-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 159739868
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-[(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
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
5-bromo-N-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 159849466
3-cyclopropyl-N-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine
CID 159353891
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=Cc2c(ccc(Oc3nc(NC4=NCC(c5ccccn5)=C4)cc(N4CCN(C)CC4)n3)c2F)C1.
What is the InChIKey of 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?
The InChIKey is NJEOPLFZHRMJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-18-13-19-6-7-23(27(29)21(19)14-18)37-28-33-25(16-26(34-28)36-11-9-35(2)10-12-36)32-24-15-20(17-31-24)22-5-3-4-8-30-22/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 497.58 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158014359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).