(3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide

C26H28N6O2S — CID 70811188

IUPAC(3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NCCO)[C@H]1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1
InChIInChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)/t19-/m0/s1
InChIKeyZVUSKJPRMYQKKI-IBGZPJMESA-N
MW488.62 g/mol
LogP3.69
Rot. Bonds8

About (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide

(3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 70811188) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID70811188
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name(3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NCCO)[C@H]1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1
InChIInChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)/t19-/m0/s1
InChIKeyZVUSKJPRMYQKKI-IBGZPJMESA-N
XLogP3.69
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-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 (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 70811188) is (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide is O=C(NCCO)[C@H]1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1.
What is the InChIKey of (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is ZVUSKJPRMYQKKI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)/t19-/m0/s1.
What are the key properties of (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 70811188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).