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

C23H21N5O2S — CID 59468430

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccncc4)cs3)n2)c1
InChIInChI=1S/C23H21N5O2S/c1-15(29)17-3-2-4-19(11-17)27-23-25-10-7-20(28-23)21-12-18(14-31-21)22(30)26-13-16-5-8-24-9-6-16/h2-12,14-15,29H,13H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyDPLZEEWLBNMZTC-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.33
Rot. Bonds7

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

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide (PubChem CID 59468430) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
PubChem CID59468430
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccncc4)cs3)n2)c1
InChIInChI=1S/C23H21N5O2S/c1-15(29)17-3-2-4-19(11-17)27-23-25-10-7-20(28-23)21-12-18(14-31-21)22(30)26-13-16-5-8-24-9-6-16/h2-12,14-15,29H,13H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyDPLZEEWLBNMZTC-UHFFFAOYSA-N
XLogP4.33
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide (CID 59468430) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide is CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccncc4)cs3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
The InChIKey is DPLZEEWLBNMZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15(29)17-3-2-4-19(11-17)27-23-25-10-7-20(28-23)21-12-18(14-31-21)22(30)26-13-16-5-8-24-9-6-16/h2-12,14-15,29H,13H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 59468430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).