N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C36H46F2N6O3S — CID 87769008

IUPACN-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCC[C@@H]1C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H46F2N6O3S/c1-35(2,3)32(36(4,5)6)27-13-9-14-44(27)15-10-16-47-29-19-26-23(18-28(29)46-7)33(41-21-40-26)43-34-39-20-22(48-34)17-30(45)42-25-12-8-11-24(37)31(25)38/h8,11-12,18-21,27,32H,9-10,13-17H2,1-7H3,(H,42,45)(H,39,40,41,43)/t27-/m1/s1
InChIKeyYBAWKTQMTFFKFU-HHHXNRCGSA-N
MW680.87 g/mol
LogP8.24
Rot. Bonds12

About N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 87769008) has the molecular formula C36H46F2N6O3S and a molecular weight of 680.87 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID87769008
Molecular FormulaC36H46F2N6O3S
Molecular Weight680.87 g/mol
Exact Mass680.33
IUPAC NameN-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCC[C@@H]1C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H46F2N6O3S/c1-35(2,3)32(36(4,5)6)27-13-9-14-44(27)15-10-16-47-29-19-26-23(18-28(29)46-7)33(41-21-40-26)43-34-39-20-22(48-34)17-30(45)42-25-12-8-11-24(37)31(25)38/h8,11-12,18-21,27,32H,9-10,13-17H2,1-7H3,(H,42,45)(H,39,40,41,43)/t27-/m1/s1
InChIKeyYBAWKTQMTFFKFU-HHHXNRCGSA-N
XLogP8.24
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide with MolForge

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Related Compounds

2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate
CID 10417078
N-(3,4-difluorophenyl)-2-[2-[[7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
CID 87769451
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67260781
[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate
CID 10394271
2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide
CID 44591701
N-(2,3-difluorophenyl)-2-[3-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10289802
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10312249
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261491
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10153234
2-[2-[[7-[[1-[2-[butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]methoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 91515428
[4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate
CID 91570903
tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate
CID 87768621

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 87769008) is N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCC[C@@H]1C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The InChIKey is YBAWKTQMTFFKFU-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H46F2N6O3S/c1-35(2,3)32(36(4,5)6)27-13-9-14-44(27)15-10-16-47-29-19-26-23(18-28(29)46-7)33(41-21-40-26)43-34-39-20-22(48-34)17-30(45)42-25-12-8-11-24(37)31(25)38/h8,11-12,18-21,27,32H,9-10,13-17H2,1-7H3,(H,42,45)(H,39,40,41,43)/t27-/m1/s1.
What are the key properties of N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 680.87 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[2-[[6-methoxy-7-[3-[(2R)-2-(2,2,4,4-tetramethylpentan-3-yl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 87769008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).