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

C30H28ClFN6O2S — CID 11556137

IUPACN-[2-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl-methylamino]ethyl]acetamide
SMILESCC(=O)NCCN(C)Cc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C30H28ClFN6O2S/c1-19(39)33-12-13-38(2)16-20-6-8-22(9-7-20)29-37-27-28(34-18-35-30(27)41-29)36-24-10-11-26(25(31)15-24)40-17-21-4-3-5-23(32)14-21/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,33,39)(H,34,35,36)
InChIKeyLNBUMXOSVPFKBZ-UHFFFAOYSA-N
MW591.11 g/mol
LogP6.44
Rot. Bonds11

About 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

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 (PubChem CID 11556137) has the molecular formula C30H28ClFN6O2S and a molecular weight of 591.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl-methylamino]ethyl]acetamide
PubChem CID11556137
Molecular FormulaC30H28ClFN6O2S
Molecular Weight591.11 g/mol
Exact Mass590.17
IUPAC NameN-[2-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl-methylamino]ethyl]acetamide
SMILESCC(=O)NCCN(C)Cc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C30H28ClFN6O2S/c1-19(39)33-12-13-38(2)16-20-6-8-22(9-7-20)29-37-27-28(34-18-35-30(27)41-29)36-24-10-11-26(25(31)15-24)40-17-21-4-3-5-23(32)14-21/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,33,39)(H,34,35,36)
InChIKeyLNBUMXOSVPFKBZ-UHFFFAOYSA-N
XLogP6.44
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol
CID 143115576
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-methoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159060
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-[[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-[[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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127035270
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
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine
CID 44528870
2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23158993
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCN(C)Cc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1.
What is the InChIKey of 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?
The InChIKey is LNBUMXOSVPFKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O2S/c1-19(39)33-12-13-38(2)16-20-6-8-22(9-7-20)29-37-27-28(34-18-35-30(27)41-29)36-24-10-11-26(25(31)15-24)40-17-21-4-3-5-23(32)14-21/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,33,39)(H,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 591.11 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11556137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).