1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide

C37H38BrN7O3S2 — CID 157202858

IUPAC1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1csc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3cc(Br)cs3)n2)c1
InChIInChI=1S/C21H24N4O2S.C16H14BrN3OS/c1-13(2)11-23-20(27)16-10-19(28-12-16)18-7-8-22-21(25-18)24-17-6-4-5-15(9-17)14(3)26;1-10(21)11-3-2-4-13(7-11)19-16-18-6-5-14(20-16)15-8-12(17)9-22-15/h4-10,12-14,26H,11H2,1-3H3,(H,23,27)(H,22,24,25);2-10,21H,1H3,(H,18,19,20)
InChIKeyAQZRSNUXORAGLV-UHFFFAOYSA-N
MW772.80 g/mol
LogP9.15
Rot. Bonds11

About 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide

1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide (PubChem CID 157202858) has the molecular formula C37H38BrN7O3S2 and a molecular weight of 772.80 g/mol. Its IUPAC name is 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
PubChem CID157202858
Molecular FormulaC37H38BrN7O3S2
Molecular Weight772.80 g/mol
Exact Mass771.17
IUPAC Name1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1csc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3cc(Br)cs3)n2)c1
InChIInChI=1S/C21H24N4O2S.C16H14BrN3OS/c1-13(2)11-23-20(27)16-10-19(28-12-16)18-7-8-22-21(25-18)24-17-6-4-5-15(9-17)14(3)26;1-10(21)11-3-2-4-13(7-11)19-16-18-6-5-14(20-16)15-8-12(17)9-22-15/h4-10,12-14,26H,11H2,1-3H3,(H,23,27)(H,22,24,25);2-10,21H,1H3,(H,18,19,20)
InChIKeyAQZRSNUXORAGLV-UHFFFAOYSA-N
XLogP9.15
TPSA145.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.80
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide with MolForge

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Related Compounds

[4-[[4-[5-(Hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274394
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-3-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11341026
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11409458
N-[3-(hydroxymethyl)phenyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036686
N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036687
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
CID 16666699
[5-[2-[4-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone
CID 58110263
[5-[2-[[4-(1-Hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
CID 58110293
(4-Ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone
CID 58110352
3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde
CID 58879879
N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 58879884
5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
CID 58879911

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
The IUPAC name of 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide (CID 157202858) is 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide.
What is the SMILES notation for 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
The canonical SMILES for 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide is CC(C)CNC(=O)c1csc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3cc(Br)cs3)n2)c1.
What is the InChIKey of 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
The InChIKey is AQZRSNUXORAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C16H14BrN3OS/c1-13(2)11-23-20(27)16-10-19(28-12-16)18-7-8-22-21(25-18)24-17-6-4-5-15(9-17)14(3)26;1-10(21)11-3-2-4-13(7-11)19-16-18-6-5-14(20-16)15-8-12(17)9-22-15/h4-10,12-14,26H,11H2,1-3H3,(H,23,27)(H,22,24,25);2-10,21H,1H3,(H,18,19,20).
What are the key properties of 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide?
1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide has a molecular weight of 772.80 g/mol, XLogP of 9.15, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]ethanol;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-methylpropyl)thiophene-3-carboxamide is sourced from PubChem (CID 157202858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).