ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide

C27H30N4O2S — CID 143454119

IUPACethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
SMILESCC.CC(O)c1cccc(Nc2nccc(-c3ccc(CNC(=O)C4=CC=CCC=C4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S.C2H6/c1-17(30)19-9-6-10-20(15-19)28-25-26-14-13-22(29-25)23-12-11-21(32-23)16-27-24(31)18-7-4-2-3-5-8-18;1-2/h2,4-15,17,30H,3,16H2,1H3,(H,27,31)(H,26,28,29);1-2H3
InChIKeyVWBRIDFIPXNKRX-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.09
Rot. Bonds7

About ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide

ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 143454119) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Nameethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
PubChem CID143454119
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Nameethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
SMILESCC.CC(O)c1cccc(Nc2nccc(-c3ccc(CNC(=O)C4=CC=CCC=C4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S.C2H6/c1-17(30)19-9-6-10-20(15-19)28-25-26-14-13-22(29-25)23-12-11-21(32-23)16-27-24(31)18-7-4-2-3-5-8-18;1-2/h2,4-15,17,30H,3,16H2,1H3,(H,27,31)(H,26,28,29);1-2H3
InChIKeyVWBRIDFIPXNKRX-UHFFFAOYSA-N
XLogP6.09
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide with MolForge

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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-prop-2-ynylthiophene-2-carboxamide
CID 59468538
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 59468445
1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 59468520
1-[3-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethanol
CID 141068001
N-(pyridin-2-ylmethyl)cyclohepta-1,3,6-triene-1-carboxamide
CID 170724339
2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 59468537
4-(5-ethylthiophen-2-yl)-N-phenylpyrimidin-2-amine
CID 104609503
5-[2-[[3-(1-hydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
CID 143454113
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468365
N-(3-methylphenyl)-4-[5-(2-thiophen-2-ylethyl)thiophen-2-yl]pyrimidin-2-amine
CID 123510156
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 59777022

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide (CID 143454119) is ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide is CC.CC(O)c1cccc(Nc2nccc(-c3ccc(CNC(=O)C4=CC=CCC=C4)s3)n2)c1.
What is the InChIKey of ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is VWBRIDFIPXNKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S.C2H6/c1-17(30)19-9-6-10-20(15-19)28-25-26-14-13-22(29-25)23-12-11-21(32-23)16-27-24(31)18-7-4-2-3-5-8-18;1-2/h2,4-15,17,30H,3,16H2,1H3,(H,27,31)(H,26,28,29);1-2H3.
What are the key properties of ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide?
ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 143454119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).