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

C27H28N6O2S — CID 59777043

IUPAC5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide
SMILESO=C(Nc1ccncc1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C27H28N6O2S/c34-22-10-16-33(17-11-22)15-9-19-2-1-3-21(18-19)31-27-29-14-8-23(32-27)24-4-5-25(36-24)26(35)30-20-6-12-28-13-7-20/h1-8,12-14,18,22,34H,9-11,15-17H2,(H,28,30,35)(H,29,31,32)
InChIKeyPQJGNDQPVDRVEG-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.60
Rot. Bonds8

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

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide (PubChem CID 59777043) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide
PubChem CID59777043
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide
SMILESO=C(Nc1ccncc1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C27H28N6O2S/c34-22-10-16-33(17-11-22)15-9-19-2-1-3-21(18-19)31-27-29-14-8-23(32-27)24-4-5-25(36-24)26(35)30-20-6-12-28-13-7-20/h1-8,12-14,18,22,34H,9-11,15-17H2,(H,28,30,35)(H,29,31,32)
InChIKeyPQJGNDQPVDRVEG-UHFFFAOYSA-N
XLogP4.60
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-ylthiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide (CID 59777043) is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide is O=C(Nc1ccncc1)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-ylthiophene-2-carboxamide?
The InChIKey is PQJGNDQPVDRVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c34-22-10-16-33(17-11-22)15-9-19-2-1-3-21(18-19)31-27-29-14-8-23(32-27)24-4-5-25(36-24)26(35)30-20-6-12-28-13-7-20/h1-8,12-14,18,22,34H,9-11,15-17H2,(H,28,30,35)(H,29,31,32).
What are the key properties of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide?
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-pyridin-4-ylthiophene-2-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.60, 8 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-ylthiophene-2-carboxamide is sourced from PubChem (CID 59777043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).