N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C27H28N6 — CID 58571305

IUPACN-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCC1=CC(Nc2cc(N3CCN(c4ccccc4)CC3)nc(/C=C/c3ccccc3)n2)=NC1
InChIInChI=1S/C27H28N6/c1-21-18-25(28-20-21)30-26-19-27(31-24(29-26)13-12-22-8-4-2-5-9-22)33-16-14-32(15-17-33)23-10-6-3-7-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,28,29,30,31)/b13-12+
InChIKeyAMEKABYPBJYYEJ-OUKQBFOZSA-N
MW436.56 g/mol
LogP4.74
Rot. Bonds5

About N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 58571305) has the molecular formula C27H28N6 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID58571305
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC NameN-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCC1=CC(Nc2cc(N3CCN(c4ccccc4)CC3)nc(/C=C/c3ccccc3)n2)=NC1
InChIInChI=1S/C27H28N6/c1-21-18-25(28-20-21)30-26-19-27(31-24(29-26)13-12-22-8-4-2-5-9-22)33-16-14-32(15-17-33)23-10-6-3-7-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,28,29,30,31)/b13-12+
InChIKeyAMEKABYPBJYYEJ-OUKQBFOZSA-N
XLogP4.74
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 58571301
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 58571320
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
CID 67429194
2-[(E)-2-phenylethenyl]-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 42641419
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
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-[(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
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 58571305) is N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is CC1=CC(Nc2cc(N3CCN(c4ccccc4)CC3)nc(/C=C/c3ccccc3)n2)=NC1.
What is the InChIKey of N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is AMEKABYPBJYYEJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H28N6/c1-21-18-25(28-20-21)30-26-19-27(31-24(29-26)13-12-22-8-4-2-5-9-22)33-16-14-32(15-17-33)23-10-6-3-7-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,28,29,30,31)/b13-12+.
What are the key properties of N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 436.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 58571305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).