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

C27H27FN6OS — CID 158982141

IUPAC2-[(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
SMILESCC1=Cc2c(ccc(Oc3nc(NC4=NCC(c5cccs5)=C4)cc(N4CCN(C)CC4)n3)c2F)C1
InChIInChI=1S/C27H27FN6OS/c1-17-12-18-5-6-21(26(28)20(18)13-17)35-27-31-24(15-25(32-27)34-9-7-33(2)8-10-34)30-23-14-19(16-29-23)22-4-3-11-36-22/h3-6,11,13-15H,7-10,12,16H2,1-2H3,(H,29,30,31,32)
InChIKeyCYJDUHGJPNWTMR-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.09
Rot. Bonds5

About 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

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 (PubChem CID 158982141) has the molecular formula C27H27FN6OS and a molecular weight of 502.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158982141
Molecular FormulaC27H27FN6OS
Molecular Weight502.62 g/mol
Exact Mass502.20
IUPAC Name2-[(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
SMILESCC1=Cc2c(ccc(Oc3nc(NC4=NCC(c5cccs5)=C4)cc(N4CCN(C)CC4)n3)c2F)C1
InChIInChI=1S/C27H27FN6OS/c1-17-12-18-5-6-21(26(28)20(18)13-17)35-27-31-24(15-25(32-27)34-9-7-33(2)8-10-34)30-23-14-19(16-29-23)22-4-3-11-36-22/h3-6,11,13-15H,7-10,12,16H2,1-2H3,(H,29,30,31,32)
InChIKeyCYJDUHGJPNWTMR-UHFFFAOYSA-N
XLogP5.09
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
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
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
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
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
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
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
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

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-thiophen-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-thiophen-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine (CID 158982141) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=Cc2c(ccc(Oc3nc(NC4=NCC(c5cccs5)=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-thiophen-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine?
The InChIKey is CYJDUHGJPNWTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6OS/c1-17-12-18-5-6-21(26(28)20(18)13-17)35-27-31-24(15-25(32-27)34-9-7-33(2)8-10-34)30-23-14-19(16-29-23)22-4-3-11-36-22/h3-6,11,13-15H,7-10,12,16H2,1-2H3,(H,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 502.62 g/mol, XLogP of 5.09, 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-thiophen-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 158982141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).