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

C28H30N6O2S — CID 58879924

IUPAC5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H30N6O2S/c35-23-10-15-34(16-11-23)19-21-3-1-5-22(17-21)32-28-31-14-9-24(33-28)25-6-7-26(37-25)27(36)30-13-8-20-4-2-12-29-18-20/h1-7,9,12,14,17-18,23,35H,8,10-11,13,15-16,19H2,(H,30,36)(H,31,32,33)
InChIKeyXYELGRCBTCOEQI-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.27
Rot. Bonds9

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

5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide (PubChem CID 58879924) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide
PubChem CID58879924
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H30N6O2S/c35-23-10-15-34(16-11-23)19-21-3-1-5-22(17-21)32-28-31-14-9-24(33-28)25-6-7-26(37-25)27(36)30-13-8-20-4-2-12-29-18-20/h1-7,9,12,14,17-18,23,35H,8,10-11,13,15-16,19H2,(H,30,36)(H,31,32,33)
InChIKeyXYELGRCBTCOEQI-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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide (CID 58879924) is 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide is O=C(NCCc1cccnc1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1.
What is the InChIKey of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide?
The InChIKey is XYELGRCBTCOEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c35-23-10-15-34(16-11-23)19-21-3-1-5-22(17-21)32-28-31-14-9-24(33-28)25-6-7-26(37-25)27(36)30-13-8-20-4-2-12-29-18-20/h1-7,9,12,14,17-18,23,35H,8,10-11,13,15-16,19H2,(H,30,36)(H,31,32,33).
What are the key properties of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide?
5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)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-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 58879924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).