8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C28H21FN6OS — CID 78043965

IUPAC8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cnc1F
InChIInChI=1S/C28H21FN6OS/c1-16-11-19(13-30-25(16)29)21-10-6-7-18-12-22(35(28(36)23(18)21)20-8-4-3-5-9-20)17(2)34-26-24-27(32-14-31-26)37-15-33-24/h3-15,17H,1-2H3,(H,31,32,34)
InChIKeyBYAAWPYVPRJDFS-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.07
Rot. Bonds5

About 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78043965) has the molecular formula C28H21FN6OS and a molecular weight of 508.58 g/mol. Its IUPAC name is 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78043965
Molecular FormulaC28H21FN6OS
Molecular Weight508.58 g/mol
Exact Mass508.15
IUPAC Name8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cnc1F
InChIInChI=1S/C28H21FN6OS/c1-16-11-19(13-30-25(16)29)21-10-6-7-18-12-22(35(28(36)23(18)21)20-8-4-3-5-9-20)17(2)34-26-24-27(32-14-31-26)37-15-33-24/h3-15,17H,1-2H3,(H,31,32,34)
InChIKeyBYAAWPYVPRJDFS-UHFFFAOYSA-N
XLogP6.07
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78043965) is 8-(6-fluoro-5-methyl-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-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is Cc1cc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)cnc1F.
What is the InChIKey of 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is BYAAWPYVPRJDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6OS/c1-16-11-19(13-30-25(16)29)21-10-6-7-18-12-22(35(28(36)23(18)21)20-8-4-3-5-9-20)17(2)34-26-24-27(32-14-31-26)37-15-33-24/h3-15,17H,1-2H3,(H,31,32,34).
What are the key properties of 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 508.58 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78043965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).