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

C27H31FN6O — CID 158427313

IUPACN-(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
SMILESCC1=Cc2c(ccc(Oc3nc(NC4=NCC(C5CC5)=C4)cc(N4CC(C)NC(C)C4)n3)c2F)C1
InChIInChI=1S/C27H31FN6O/c1-15-8-19-6-7-22(26(28)21(19)9-15)35-27-32-24(31-23-10-20(12-29-23)18-4-5-18)11-25(33-27)34-13-16(2)30-17(3)14-34/h6-7,9-11,16-18,30H,4-5,8,12-14H2,1-3H3,(H,29,31,32,33)
InChIKeyOJYYGKRRGXHMIG-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.71
Rot. Bonds5

About 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

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 (PubChem CID 158427313) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID158427313
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC NameN-(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
SMILESCC1=Cc2c(ccc(Oc3nc(NC4=NCC(C5CC5)=C4)cc(N4CC(C)NC(C)C4)n3)c2F)C1
InChIInChI=1S/C27H31FN6O/c1-15-8-19-6-7-22(26(28)21(19)9-15)35-27-32-24(31-23-10-20(12-29-23)18-4-5-18)11-25(33-27)34-13-16(2)30-17(3)14-34/h6-7,9-11,16-18,30H,4-5,8,12-14H2,1-3H3,(H,29,31,32,33)
InChIKeyOJYYGKRRGXHMIG-UHFFFAOYSA-N
XLogP4.71
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine
CID 158977387
[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
N-(3-cyclobutyl-2H-pyrrol-5-yl)-2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 157329954
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-[3-(diethylamino)pyrrolidin-1-yl]-2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine
CID 158350905
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
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=Cc2c(ccc(Oc3nc(NC4=NCC(C5CC5)=C4)cc(N4CC(C)NC(C)C4)n3)c2F)C1.
What is the InChIKey of 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?
The InChIKey is OJYYGKRRGXHMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-15-8-19-6-7-22(26(28)21(19)9-15)35-27-32-24(31-23-10-20(12-29-23)18-4-5-18)11-25(33-27)34-13-16(2)30-17(3)14-34/h6-7,9-11,16-18,30H,4-5,8,12-14H2,1-3H3,(H,29,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 474.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158427313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).