1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

C25H25N3O2S — CID 59468520

IUPAC1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(C)Oc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C25H25N3O2S/c1-16(2)30-22-10-5-4-9-20(22)23-11-12-24(31-23)21-13-14-26-25(28-21)27-19-8-6-7-18(15-19)17(3)29/h4-17,29H,1-3H3,(H,26,27,28)
InChIKeyBDGPOVXYDIZFDK-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.46
Rot. Bonds7

About 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (PubChem CID 59468520) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
PubChem CID59468520
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(C)Oc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C25H25N3O2S/c1-16(2)30-22-10-5-4-9-20(22)23-11-12-24(31-23)21-13-14-26-25(28-21)27-19-8-6-7-18(15-19)17(3)29/h4-17,29H,1-3H3,(H,26,27,28)
InChIKeyBDGPOVXYDIZFDK-UHFFFAOYSA-N
XLogP6.46
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol 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
1-[3-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethanol
CID 141068001
S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 160771035
ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
CID 143454119
4-N-(3-methoxyphenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904627
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 59468445
4-(5-ethylthiophen-2-yl)-N-phenylpyrimidin-2-amine
CID 104609503
4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 59468418
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305
2-N-(3,4-difluorophenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905143
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (CID 59468520) is 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is CC(C)Oc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.
What is the InChIKey of 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The InChIKey is BDGPOVXYDIZFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-16(2)30-22-10-5-4-9-20(22)23-11-12-24(31-23)21-13-14-26-25(28-21)27-19-8-6-7-18(15-19)17(3)29/h4-17,29H,1-3H3,(H,26,27,28).
What are the key properties of 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol has a molecular weight of 431.56 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 59468520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).