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

C31H31FN6O — CID 157184546

IUPAC2-[(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
SMILESC/C=C/C1=CC(Nc2cc(N3CCN(c4ccccc4)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C31H31FN6O/c1-3-7-22-18-27(33-20-22)34-28-19-29(38-14-12-37(13-15-38)24-8-5-4-6-9-24)36-31(35-28)39-26-11-10-23-16-21(2)17-25(23)30(26)32/h3-11,17-19H,12-16,20H2,1-2H3,(H,33,34,35,36)/b7-3+
InChIKeyDMHWOWRHWWGRKK-XVNBXDOJSA-N
MW522.63 g/mol
LogP6.02
Rot. Bonds6

About 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

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 (PubChem CID 157184546) has the molecular formula C31H31FN6O and a molecular weight of 522.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157184546
Molecular FormulaC31H31FN6O
Molecular Weight522.63 g/mol
Exact Mass522.25
IUPAC Name2-[(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
SMILESC/C=C/C1=CC(Nc2cc(N3CCN(c4ccccc4)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C31H31FN6O/c1-3-7-22-18-27(33-20-22)34-28-19-29(38-14-12-37(13-15-38)24-8-5-4-6-9-24)36-31(35-28)39-26-11-10-23-16-21(2)17-25(23)30(26)32/h3-11,17-19H,12-16,20H2,1-2H3,(H,33,34,35,36)/b7-3+
InChIKeyDMHWOWRHWWGRKK-XVNBXDOJSA-N
XLogP6.02
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 157341776
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
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
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
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine
CID 158173465
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
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
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/C1=CC(Nc2cc(N3CCN(c4ccccc4)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1.
What is the InChIKey of 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?
The InChIKey is DMHWOWRHWWGRKK-XVNBXDOJSA-N. The full InChI is InChI=1S/C31H31FN6O/c1-3-7-22-18-27(33-20-22)34-28-19-29(38-14-12-37(13-15-38)24-8-5-4-6-9-24)36-31(35-28)39-26-11-10-23-16-21(2)17-25(23)30(26)32/h3-11,17-19H,12-16,20H2,1-2H3,(H,33,34,35,36)/b7-3+.
What are the key properties of 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?
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 has a molecular weight of 522.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157184546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).