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

C27H21ClFN5O3S — CID 23159071

IUPACN-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C27H21ClFN5O3S/c28-21-11-20(8-9-22(21)37-14-17-2-1-3-19(29)10-17)33-25-24-27(32-15-31-25)38-26(34-24)18-6-4-16(5-7-18)12-30-23(36)13-35/h1-11,15,35H,12-14H2,(H,30,36)(H,31,32,33)
InChIKeyAATHJIMTBCOAPU-UHFFFAOYSA-N
MW550.02 g/mol
LogP5.48
Rot. Bonds9

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

N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide (PubChem CID 23159071) has the molecular formula C27H21ClFN5O3S and a molecular weight of 550.02 g/mol. Its IUPAC name is N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
PubChem CID23159071
Molecular FormulaC27H21ClFN5O3S
Molecular Weight550.02 g/mol
Exact Mass549.10
IUPAC NameN-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C27H21ClFN5O3S/c28-21-11-20(8-9-22(21)37-14-17-2-1-3-19(29)10-17)33-25-24-27(32-15-31-25)38-26(34-24)18-6-4-16(5-7-18)12-30-23(36)13-35/h1-11,15,35H,12-14H2,(H,30,36)(H,31,32,33)
InChIKeyAATHJIMTBCOAPU-UHFFFAOYSA-N
XLogP5.48
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol
CID 143115576
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
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-methoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159060
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
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23158993
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 59380440
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol
CID 59380407
acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol
CID 90971753
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164

Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
The IUPAC name of 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) is N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide is O=C(CO)NCc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1.
What is the InChIKey of N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
The InChIKey is AATHJIMTBCOAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3S/c28-21-11-20(8-9-22(21)37-14-17-2-1-3-19(29)10-17)33-25-24-27(32-15-31-25)38-26(34-24)18-6-4-16(5-7-18)12-30-23(36)13-35/h1-11,15,35H,12-14H2,(H,30,36)(H,31,32,33).
What are the key properties of N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide has a molecular weight of 550.02 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 23159071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).