4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile

C28H27N7 — CID 58571301

IUPAC4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCC1=CC(Nc2cc(N3CCN(c4ccc(C#N)cc4)CC3)nc(/C=C/c3ccccc3)n2)=NC1
InChIInChI=1S/C28H27N7/c1-21-17-26(30-20-21)32-27-18-28(33-25(31-27)12-9-22-5-3-2-4-6-22)35-15-13-34(14-16-35)24-10-7-23(19-29)8-11-24/h2-12,17-18H,13-16,20H2,1H3,(H,30,31,32,33)/b12-9+
InChIKeyGIDGWIWUVVEFEZ-FMIVXFBMSA-N
MW461.57 g/mol
LogP4.62
Rot. Bonds5

About 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile

4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile (PubChem CID 58571301) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile
PubChem CID58571301
Molecular FormulaC28H27N7
Molecular Weight461.57 g/mol
Exact Mass461.23
IUPAC Name4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCC1=CC(Nc2cc(N3CCN(c4ccc(C#N)cc4)CC3)nc(/C=C/c3ccccc3)n2)=NC1
InChIInChI=1S/C28H27N7/c1-21-17-26(30-20-21)32-27-18-28(33-25(31-27)12-9-22-5-3-2-4-6-22)35-15-13-34(14-16-35)24-10-7-23(19-29)8-11-24/h2-12,17-18H,13-16,20H2,1H3,(H,30,31,32,33)/b12-9+
InChIKeyGIDGWIWUVVEFEZ-FMIVXFBMSA-N
XLogP4.62
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 58571305
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
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
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
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-[(E)-2-phenylethenyl]-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 42641419
(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
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile (CID 58571301) is 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile is CC1=CC(Nc2cc(N3CCN(c4ccc(C#N)cc4)CC3)nc(/C=C/c3ccccc3)n2)=NC1.
What is the InChIKey of 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The InChIKey is GIDGWIWUVVEFEZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H27N7/c1-21-17-26(30-20-21)32-27-18-28(33-25(31-27)12-9-22-5-3-2-4-6-22)35-15-13-34(14-16-35)24-10-7-23(19-29)8-11-24/h2-12,17-18H,13-16,20H2,1H3,(H,30,31,32,33)/b12-9+.
What are the key properties of 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile has a molecular weight of 461.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 58571301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).