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

C24H26F2N6O — CID 157361018

IUPAC2-[(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
SMILESCC1=CC(Nc2cc(N3CCNC(C)C3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C24H26F2N6O/c1-13-6-16-17(7-13)23(26)19(9-18(16)25)33-24-30-21(29-20-8-14(2)11-28-20)10-22(31-24)32-5-4-27-15(3)12-32/h7-10,15,27H,4-6,11-12H2,1-3H3,(H,28,29,30,31)
InChIKeyULVLDRXDGKUHMJ-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.07
Rot. Bonds4

About 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

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 (PubChem CID 157361018) has the molecular formula C24H26F2N6O and a molecular weight of 452.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157361018
Molecular FormulaC24H26F2N6O
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name2-[(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
SMILESCC1=CC(Nc2cc(N3CCNC(C)C3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C24H26F2N6O/c1-13-6-16-17(7-13)23(26)19(9-18(16)25)33-24-30-21(29-20-8-14(2)11-28-20)10-22(31-24)32-5-4-27-15(3)12-32/h7-10,15,27H,4-6,11-12H2,1-3H3,(H,28,29,30,31)
InChIKeyULVLDRXDGKUHMJ-UHFFFAOYSA-N
XLogP4.07
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 159031183
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-(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
2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 159554030
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-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 157265784
2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 146806385
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(Nc2cc(N3CCNC(C)C3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.
What is the InChIKey of 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?
The InChIKey is ULVLDRXDGKUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O/c1-13-6-16-17(7-13)23(26)19(9-18(16)25)33-24-30-21(29-20-8-14(2)11-28-20)10-22(31-24)32-5-4-27-15(3)12-32/h7-10,15,27H,4-6,11-12H2,1-3H3,(H,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 452.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157361018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).