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

C29H26N4O2S — CID 59468550

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NC(C)c4cccc5ccccc45)s3)n2)c1
InChIInChI=1S/C29H26N4O2S/c1-18(23-12-6-8-20-7-3-4-11-24(20)23)31-28(35)27-14-13-26(36-27)25-15-16-30-29(33-25)32-22-10-5-9-21(17-22)19(2)34/h3-19,34H,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyNQJXCEDVOLJXKJ-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.65
Rot. Bonds7

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

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide (PubChem CID 59468550) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide
PubChem CID59468550
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NC(C)c4cccc5ccccc45)s3)n2)c1
InChIInChI=1S/C29H26N4O2S/c1-18(23-12-6-8-20-7-3-4-11-24(20)23)31-28(35)27-14-13-26(36-27)25-15-16-30-29(33-25)32-22-10-5-9-21(17-22)19(2)34/h3-19,34H,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyNQJXCEDVOLJXKJ-UHFFFAOYSA-N
XLogP6.65
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide (CID 59468550) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NC(C)c4cccc5ccccc45)s3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide?
The InChIKey is NQJXCEDVOLJXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-18(23-12-6-8-20-7-3-4-11-24(20)23)31-28(35)27-14-13-26(36-27)25-15-16-30-29(33-25)32-22-10-5-9-21(17-22)19(2)34/h3-19,34H,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59468550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).