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

C24H27N5O3S — CID 59468445

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCCN4CCCC4=O)s3)n2)c1
InChIInChI=1S/C24H27N5O3S/c1-16(30)17-5-2-6-18(15-17)27-24-26-12-10-19(28-24)20-8-9-21(33-20)23(32)25-11-4-14-29-13-3-7-22(29)31/h2,5-6,8-10,12,15-16,30H,3-4,7,11,13-14H2,1H3,(H,25,32)(H,26,27,28)
InChIKeyLDOXFOXBTJICIS-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.74
Rot. Bonds9

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

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide (PubChem CID 59468445) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
PubChem CID59468445
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCCN4CCCC4=O)s3)n2)c1
InChIInChI=1S/C24H27N5O3S/c1-16(30)17-5-2-6-18(15-17)27-24-26-12-10-19(28-24)20-8-9-21(33-20)23(32)25-11-4-14-29-13-3-7-22(29)31/h2,5-6,8-10,12,15-16,30H,3-4,7,11,13-14H2,1H3,(H,25,32)(H,26,27,28)
InChIKeyLDOXFOXBTJICIS-UHFFFAOYSA-N
XLogP3.74
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 59468538
N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide
CID 67987669
ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
CID 143454119
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468365
N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59777093
1-[3-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethanol
CID 141068001
1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 59468520
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 117093615
6-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide
CID 62233313
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 59777022
3-acetamido-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 30482762
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 72894736

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide (CID 59468445) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCCN4CCCC4=O)s3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
The InChIKey is LDOXFOXBTJICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-16(30)17-5-2-6-18(15-17)27-24-26-12-10-19(28-24)20-8-9-21(33-20)23(32)25-11-4-14-29-13-3-7-22(29)31/h2,5-6,8-10,12,15-16,30H,3-4,7,11,13-14H2,1H3,(H,25,32)(H,26,27,28).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.74, 9 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-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 59468445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).