3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol

C24H16ClFN4O2S — CID 143115576

IUPAC3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)c1
InChIInChI=1S/C24H16ClFN4O2S/c25-19-11-17(7-8-20(19)32-12-14-3-1-5-16(26)9-14)29-22-21-24(28-13-27-22)33-23(30-21)15-4-2-6-18(31)10-15/h1-11,13,31H,12H2,(H,27,28,29)
InChIKeyZSEMQMYMCAFYCG-UHFFFAOYSA-N
MW478.94 g/mol
LogP6.57
Rot. Bonds6

About 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol

3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol (PubChem CID 143115576) has the molecular formula C24H16ClFN4O2S and a molecular weight of 478.94 g/mol. Its IUPAC name is 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol
PubChem CID143115576
Molecular FormulaC24H16ClFN4O2S
Molecular Weight478.94 g/mol
Exact Mass478.07
IUPAC Name3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)c1
InChIInChI=1S/C24H16ClFN4O2S/c25-19-11-17(7-8-20(19)32-12-14-3-1-5-16(26)9-14)29-22-21-24(28-13-27-22)33-23(30-21)15-4-2-6-18(31)10-15/h1-11,13,31H,12H2,(H,27,28,29)
InChIKeyZSEMQMYMCAFYCG-UHFFFAOYSA-N
XLogP6.57
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-methoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159060
N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
CID 23159071
N-[2-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl-methylamino]ethyl]acetamide
CID 11556137
2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23158993
2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol
CID 23159040
N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
CID 59830136
2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159012
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine
CID 59982251
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol (CID 143115576) is 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)c1.
What is the InChIKey of 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol?
The InChIKey is ZSEMQMYMCAFYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O2S/c25-19-11-17(7-8-20(19)32-12-14-3-1-5-16(26)9-14)29-22-21-24(28-13-27-22)33-23(30-21)15-4-2-6-18(31)10-15/h1-11,13,31H,12H2,(H,27,28,29).
What are the key properties of 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol?
3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol has a molecular weight of 478.94 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 143115576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).