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

C27H30F2N6O — CID 157329954

IUPACN-(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
SMILESCC1=Cc2c(F)c(Oc3nc(NC4=NCC(C5CCC5)=C4)cc(N4CCN(C)CC4)n3)cc(F)c2C1
InChIInChI=1S/C27H30F2N6O/c1-16-10-19-20(11-16)26(29)22(13-21(19)28)36-27-32-24(14-25(33-27)35-8-6-34(2)7-9-35)31-23-12-18(15-30-23)17-4-3-5-17/h11-14,17H,3-10,15H2,1-2H3,(H,30,31,32,33)
InChIKeyQJGRRRHBJQKOOG-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.81
Rot. Bonds5

About 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

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 (PubChem CID 157329954) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID157329954
Molecular FormulaC27H30F2N6O
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC NameN-(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
SMILESCC1=Cc2c(F)c(Oc3nc(NC4=NCC(C5CCC5)=C4)cc(N4CCN(C)CC4)n3)cc(F)c2C1
InChIInChI=1S/C27H30F2N6O/c1-16-10-19-20(11-16)26(29)22(13-21(19)28)36-27-32-24(14-25(33-27)35-8-6-34(2)7-9-35)31-23-12-18(15-30-23)17-4-3-5-17/h11-14,17H,3-10,15H2,1-2H3,(H,30,31,32,33)
InChIKeyQJGRRRHBJQKOOG-UHFFFAOYSA-N
XLogP4.81
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 158476722
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
N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-ethyl-1,2-oxazol-5-amine
CID 160548406
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
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
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;4-[(4,6-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine;[5-[[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]methanol;2-[(4,7-difluoro-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 157329950
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-[(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
2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 157265784
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=Cc2c(F)c(Oc3nc(NC4=NCC(C5CCC5)=C4)cc(N4CCN(C)CC4)n3)cc(F)c2C1.
What is the InChIKey of 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?
The InChIKey is QJGRRRHBJQKOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O/c1-16-10-19-20(11-16)26(29)22(13-21(19)28)36-27-32-24(14-25(33-27)35-8-6-34(2)7-9-35)31-23-12-18(15-30-23)17-4-3-5-17/h11-14,17H,3-10,15H2,1-2H3,(H,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 492.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157329954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).