[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol

C20H15ClFN3O2S — CID 127027985

IUPAC[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol
SMILESCOc1cc(CO)ccc1-c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H15ClFN3O2S/c1-27-17-6-11(9-26)2-4-13(17)18-8-14-19(23-10-24-20(14)28-18)25-12-3-5-16(22)15(21)7-12/h2-8,10,26H,9H2,1H3,(H,23,24,25)
InChIKeyUFAGMYBEPBELPD-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.40
Rot. Bonds5

About [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol

[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol (PubChem CID 127027985) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol
PubChem CID127027985
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC Name[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol
SMILESCOc1cc(CO)ccc1-c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H15ClFN3O2S/c1-27-17-6-11(9-26)2-4-13(17)18-8-14-19(23-10-24-20(14)28-18)25-12-3-5-16(22)15(21)7-12/h2-8,10,26H,9H2,1H3,(H,23,24,25)
InChIKeyUFAGMYBEPBELPD-UHFFFAOYSA-N
XLogP5.40
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027086
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434081
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol?
The IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol (CID 127027985) is [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol.
What is the SMILES notation for [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol?
The canonical SMILES for [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol is COc1cc(CO)ccc1-c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol?
The InChIKey is UFAGMYBEPBELPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c1-27-17-6-11(9-26)2-4-13(17)18-8-14-19(23-10-24-20(14)28-18)25-12-3-5-16(22)15(21)7-12/h2-8,10,26H,9H2,1H3,(H,23,24,25).
What are the key properties of [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol?
[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol has a molecular weight of 415.88 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol is sourced from PubChem (CID 127027985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).