N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C30H26ClF2N7O2S — CID 42640792

IUPACN-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl
InChIInChI=1S/C30H26ClF2N7O2S/c1-40(2)13-14-42-24-10-9-19(16-20(24)31)37-30-35-12-11-23(38-30)27-26(39-29(34)43-27)17-5-3-6-18(15-17)36-28(41)25-21(32)7-4-8-22(25)33/h3-12,15-16H,13-14H2,1-2H3,(H2,34,39)(H,36,41)(H,35,37,38)
InChIKeyLLBCHCNPMFZKSR-UHFFFAOYSA-N
MW622.10 g/mol
LogP6.72
Rot. Bonds10

About N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 42640792) has the molecular formula C30H26ClF2N7O2S and a molecular weight of 622.10 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID42640792
Molecular FormulaC30H26ClF2N7O2S
Molecular Weight622.10 g/mol
Exact Mass621.15
IUPAC NameN-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl
InChIInChI=1S/C30H26ClF2N7O2S/c1-40(2)13-14-42-24-10-9-19(16-20(24)31)37-30-35-12-11-23(38-30)27-26(39-29(34)43-27)17-5-3-6-18(15-17)36-28(41)25-21(32)7-4-8-22(25)33/h3-12,15-16H,13-14H2,1-2H3,(H2,34,39)(H,36,41)(H,35,37,38)
InChIKeyLLBCHCNPMFZKSR-UHFFFAOYSA-N
XLogP6.72
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.10
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 127036334
2-[4-[2-[(2-chlorophenoxy)methyl]thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-isopropylphenyl)acetamide
CID 2744870
[3-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 127036333
2-[4-[2-[(2-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone
CID 2744879
N-[3-(3-{2-[(3-Chloro-4-{[2-(dimethylamino)ethyl]oxy}phenyl)amino]-4-pyrimidinyl}pyrazolo[1,5-a]pyridin-2-yl)phenyl]-2,6-difluorobenzamide
CID 11505567
N-[3-[3-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide
CID 11520598
N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 11556610
2-[4-[3-chloro-4-[(4-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)acetamide
CID 17990072
2-[4-[3-chloro-4-[(4-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 17990133
N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide
CID 42622935
N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42638283
N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42638450

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 42640792) is N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl.
What is the InChIKey of N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is LLBCHCNPMFZKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N7O2S/c1-40(2)13-14-42-24-10-9-19(16-20(24)31)37-30-35-12-11-23(38-30)27-26(39-29(34)43-27)17-5-3-6-18(15-17)36-28(41)25-21(32)7-4-8-22(25)33/h3-12,15-16H,13-14H2,1-2H3,(H2,34,39)(H,36,41)(H,35,37,38).
What are the key properties of N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 622.10 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42640792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).