4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile

C28H28ClN6OS+ — CID 70701784

IUPAC4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile
SMILESN#Cc1c(NCC[NH+]2CCCCC2)sc(-c2ccnc(Nc3cccc(O)c3)n2)c1-c1cccc(Cl)c1
InChIInChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)/p+1
InChIKeyPNULACZBCYZZLG-UHFFFAOYSA-O
MW532.09 g/mol
LogP5.33
Rot. Bonds8

About 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile

4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile (PubChem CID 70701784) has the molecular formula C28H28ClN6OS+ and a molecular weight of 532.09 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile
PubChem CID70701784
Molecular FormulaC28H28ClN6OS+
Molecular Weight532.09 g/mol
Exact Mass531.17
IUPAC Name4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile
SMILESN#Cc1c(NCC[NH+]2CCCCC2)sc(-c2ccnc(Nc3cccc(O)c3)n2)c1-c1cccc(Cl)c1
InChIInChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)/p+1
InChIKeyPNULACZBCYZZLG-UHFFFAOYSA-O
XLogP5.33
TPSA98.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile (CID 70701784) is 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile is N#Cc1c(NCC[NH+]2CCCCC2)sc(-c2ccnc(Nc3cccc(O)c3)n2)c1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile?
The InChIKey is PNULACZBCYZZLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)/p+1.
What are the key properties of 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile?
4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile has a molecular weight of 532.09 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-(2-piperidin-1-ium-1-ylethylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 70701784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).