2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine

C27H34N6O — CID 158496616

IUPAC2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine
SMILESCCCC1=CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4c(c3C)C=C(C)C4)n2)=NC1
InChIInChI=1S/C27H34N6O/c1-5-6-20-15-24(28-17-20)29-25-16-26(33-11-9-32(4)10-12-33)31-27(30-25)34-23-8-7-21-13-18(2)14-22(21)19(23)3/h7-8,14-16H,5-6,9-13,17H2,1-4H3,(H,28,29,30,31)
InChIKeyZYSZSKBXUZTLOB-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.84
Rot. Bonds6

About 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine

2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine (PubChem CID 158496616) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine
PubChem CID158496616
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine
SMILESCCCC1=CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4c(c3C)C=C(C)C4)n2)=NC1
InChIInChI=1S/C27H34N6O/c1-5-6-20-15-24(28-17-20)29-25-16-26(33-11-9-32(4)10-12-33)31-27(30-25)34-23-8-7-21-13-18(2)14-22(21)19(23)3/h7-8,14-16H,5-6,9-13,17H2,1-4H3,(H,28,29,30,31)
InChIKeyZYSZSKBXUZTLOB-UHFFFAOYSA-N
XLogP4.84
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-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-thiophen-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 158982141
2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
CID 159735285
1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 158486282
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
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
2-[(2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 161189514
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
The IUPAC name of 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) is 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine is CCCC1=CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4c(c3C)C=C(C)C4)n2)=NC1.
What is the InChIKey of 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
The InChIKey is ZYSZSKBXUZTLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-5-6-20-15-24(28-17-20)29-25-16-26(33-11-9-32(4)10-12-33)31-27(30-25)34-23-8-7-21-13-18(2)14-22(21)19(23)3/h7-8,14-16H,5-6,9-13,17H2,1-4H3,(H,28,29,30,31).
What are the key properties of 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine has a molecular weight of 458.61 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 158496616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).