4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine

C28H25N9OS — CID 140999265

IUPAC4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine
SMILESc1ccc(S2(c3ncccn3)C(c3ccc[nH]3)=C(c3ccco3)C(c3ccnnn3)=C2N2CCNCC2)nc1
InChIInChI=1S/C28H25N9OS/c1-2-10-31-23(8-1)39(28-32-12-5-13-33-28)26(21-6-3-11-30-21)25(22-7-4-19-38-22)24(20-9-14-34-36-35-20)27(39)37-17-15-29-16-18-37/h1-14,19,29-30H,15-18H2
InChIKeyAWFYPGSMJVFCKW-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.06
Rot. Bonds6

About 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine

4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine (PubChem CID 140999265) has the molecular formula C28H25N9OS and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine.

Molecular Properties

Compound Name4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine
PubChem CID140999265
Molecular FormulaC28H25N9OS
Molecular Weight535.64 g/mol
Exact Mass535.19
IUPAC Name4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine
SMILESc1ccc(S2(c3ncccn3)C(c3ccc[nH]3)=C(c3ccco3)C(c3ccnnn3)=C2N2CCNCC2)nc1
InChIInChI=1S/C28H25N9OS/c1-2-10-31-23(8-1)39(28-32-12-5-13-33-28)26(21-6-3-11-30-21)25(22-7-4-19-38-22)24(20-9-14-34-36-35-20)27(39)37-17-15-29-16-18-37/h1-14,19,29-30H,15-18H2
InChIKeyAWFYPGSMJVFCKW-UHFFFAOYSA-N
XLogP4.06
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine with MolForge

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Launch Full Analysis

Related Compounds

N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 49838357
2-[4-(1,3-diazinan-1-yl)-5-(furan-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-1-pyridin-2-ylthiophen-3-yl]pyrimidine
CID 140996912
2-[5-(furan-2-yl)-1-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(2H-triazol-4-yl)thiophen-3-yl]pyrimidine
CID 141068317
4-(furan-2-yl)-1-(1H-imidazol-2-yl)-1-pyrazin-2-yl-2-(1H-pyrazol-5-yl)-1-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-3H-1,3-thiazole
CID 141114803
5-(furan-2-yl)-2-(1H-imidazol-2-yl)-1-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-pyridazin-3-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)-3H-1,2-thiazole
CID 141114805
2-[5-(furan-2-yl)-5-pyridazin-3-yl-2-pyridin-2-yl-6-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-3-thiophen-2-ylcyclohexa-1,3-dien-1-yl]pyrazine
CID 141150929
(E)-5-(furan-2-yl)-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine
CID 144106320
N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 158343043

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine?
The IUPAC name of 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine (CID 140999265) is 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine.
What is the SMILES notation for 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine?
The canonical SMILES for 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine is c1ccc(S2(c3ncccn3)C(c3ccc[nH]3)=C(c3ccco3)C(c3ccnnn3)=C2N2CCNCC2)nc1.
What is the InChIKey of 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine?
The InChIKey is AWFYPGSMJVFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9OS/c1-2-10-31-23(8-1)39(28-32-12-5-13-33-28)26(21-6-3-11-30-21)25(22-7-4-19-38-22)24(20-9-14-34-36-35-20)27(39)37-17-15-29-16-18-37/h1-14,19,29-30H,15-18H2.
What are the key properties of 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine?
4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine has a molecular weight of 535.64 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-yl)-2-piperazin-1-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)thiophen-3-yl]triazine is sourced from PubChem (CID 140999265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).