8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C27H19FN6OS — CID 78043966

IUPAC8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H19FN6OS/c1-16(33-25-24-26(31-14-30-25)36-15-32-24)22-11-17-6-5-9-21(18-10-19(28)13-29-12-18)23(17)27(35)34(22)20-7-3-2-4-8-20/h2-16H,1H3,(H,30,31,33)
InChIKeyBVAKWFAIHCPYQJ-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.76
Rot. Bonds5

About 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78043966) has the molecular formula C27H19FN6OS and a molecular weight of 494.56 g/mol. Its IUPAC name is 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78043966
Molecular FormulaC27H19FN6OS
Molecular Weight494.56 g/mol
Exact Mass494.13
IUPAC Name8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H19FN6OS/c1-16(33-25-24-26(31-14-30-25)36-15-32-24)22-11-17-6-5-9-21(18-10-19(28)13-29-12-18)23(17)27(35)34(22)20-7-3-2-4-8-20/h2-16H,1H3,(H,30,31,33)
InChIKeyBVAKWFAIHCPYQJ-UHFFFAOYSA-N
XLogP5.76
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenyl-6-piperazin-1-yl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 25265679
N-(4-(3-ethyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442628
N-(4-(3-butyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442629
CID 49838489
CID 49838489
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 49839582
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-4-fluoro-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 49839691
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
CID 49839934
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235861
(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide
CID 101043725
US20230303553, Example 47
CID 169073897
N-[4-methyl-3-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456801
N-(2,4-difluorophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4306093

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78043966) is 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is CC(Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is BVAKWFAIHCPYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6OS/c1-16(33-25-24-26(31-14-30-25)36-15-32-24)22-11-17-6-5-9-21(18-10-19(28)13-29-12-18)23(17)27(35)34(22)20-7-3-2-4-8-20/h2-16H,1H3,(H,30,31,33).
What are the key properties of 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 494.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78043966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).