5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

C28H30N6O2S — CID 59777053

IUPAC5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H30N6O2S/c35-23-10-16-34(17-11-23)15-9-20-2-1-3-22(18-20)32-28-30-14-8-24(33-28)25-4-5-26(37-25)27(36)31-19-21-6-12-29-13-7-21/h1-8,12-14,18,23,35H,9-11,15-17,19H2,(H,31,36)(H,30,32,33)
InChIKeyVMRVQDJWXZOLRR-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.27
Rot. Bonds9

About 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 59777053) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID59777053
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H30N6O2S/c35-23-10-16-34(17-11-23)15-9-20-2-1-3-22(18-20)32-28-30-14-8-24(33-28)25-4-5-26(37-25)27(36)31-19-21-6-12-29-13-7-21/h1-8,12-14,18,23,35H,9-11,15-17,19H2,(H,31,36)(H,30,32,33)
InChIKeyVMRVQDJWXZOLRR-UHFFFAOYSA-N
XLogP4.27
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide (CID 59777053) is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide is O=C(NCc1ccncc1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCC(O)CC4)c3)n2)s1.
What is the InChIKey of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is VMRVQDJWXZOLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c35-23-10-16-34(17-11-23)15-9-20-2-1-3-22(18-20)32-28-30-14-8-24(33-28)25-4-5-26(37-25)27(36)31-19-21-6-12-29-13-7-21/h1-8,12-14,18,23,35H,9-11,15-17,19H2,(H,31,36)(H,30,32,33).
What are the key properties of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59777053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).