5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide

C20H18N4O2S — CID 59468538

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C20H18N4O2S/c1-3-10-21-19(26)18-8-7-17(27-18)16-9-11-22-20(24-16)23-15-6-4-5-14(12-15)13(2)25/h1,4-9,11-13,25H,10H2,2H3,(H,21,26)(H,22,23,24)
InChIKeyBCFTZRYWFDVKFP-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.37
Rot. Bonds6

About 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide (PubChem CID 59468538) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
PubChem CID59468538
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C20H18N4O2S/c1-3-10-21-19(26)18-8-7-17(27-18)16-9-11-22-20(24-16)23-15-6-4-5-14(12-15)13(2)25/h1,4-9,11-13,25H,10H2,2H3,(H,21,26)(H,22,23,24)
InChIKeyBCFTZRYWFDVKFP-UHFFFAOYSA-N
XLogP3.37
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
CID 59468621
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 59468445
ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
CID 143454119
1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 59468520
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468365
1-[3-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethanol
CID 141068001
N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11501248
[3-[1-[[5-(2-aminopyrimidin-4-yl)thiophene-2-carbonyl]amino]ethyl]phenyl]carbamic acid
CID 69244644
N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59777093
N-[2-(methylamino)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 143117582
2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78933475
2-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 55188631

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide (CID 59468538) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide is C#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide?
The InChIKey is BCFTZRYWFDVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-10-21-19(26)18-8-7-17(27-18)16-9-11-22-20(24-16)23-15-6-4-5-14(12-15)13(2)25/h1,4-9,11-13,25H,10H2,2H3,(H,21,26)(H,22,23,24).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.37, 6 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-prop-2-ynylthiophene-2-carboxamide is sourced from PubChem (CID 59468538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).