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

C28H19F3N6OS — CID 78043938

IUPAC2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(-c3ccc(C(F)(F)F)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H19F3N6OS/c1-16(36-25-24-26(34-14-33-25)39-15-35-24)21-12-17-6-5-9-20(18-10-11-22(32-13-18)28(29,30)31)23(17)27(38)37(21)19-7-3-2-4-8-19/h2-16H,1H3,(H,33,34,36)
InChIKeyYFTCPWZIARPMGN-UHFFFAOYSA-N
MW544.56 g/mol
LogP6.64
Rot. Bonds5

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

2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one (PubChem CID 78043938) has the molecular formula C28H19F3N6OS and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
PubChem CID78043938
Molecular FormulaC28H19F3N6OS
Molecular Weight544.56 g/mol
Exact Mass544.13
IUPAC Name2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(-c3ccc(C(F)(F)F)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H19F3N6OS/c1-16(36-25-24-26(34-14-33-25)39-15-35-24)21-12-17-6-5-9-20(18-10-11-22(32-13-18)28(29,30)31)23(17)27(38)37(21)19-7-3-2-4-8-19/h2-16H,1H3,(H,33,34,36)
InChIKeyYFTCPWZIARPMGN-UHFFFAOYSA-N
XLogP6.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
CID 20823952
3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 51359962
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-8-ylethanone
CID 117739351
N-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 25138104
4-(pyrimidin-4-ylamino)-N-(4-(6-(trifluoromethyl)pyridin-2-yl)thiazol-2-yl)benzamide
CID 11503128
2-phenyl-6-piperazin-1-yl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 25265679
(E)-N-(4-Methyl-3-(2-(6-(pyrid-3-yl-amino)-9H-purin-9-yl)vinyl)phenyl)-3-(trifluoromethyl)-benzamide
CID 44222110
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyrazin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 44453717
N-(3-(6-(pyridin-4-yl)thieno[2,3-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46865419
N-(3-(6-(pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46885362
CID 49838489
CID 49838489
N-[3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 49838621

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one?
The IUPAC name of 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one (CID 78043938) is 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one is CC(Nc1ncnc2scnc12)c1cc2cccc(-c3ccc(C(F)(F)F)nc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one?
The InChIKey is YFTCPWZIARPMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6OS/c1-16(36-25-24-26(34-14-33-25)39-15-35-24)21-12-17-6-5-9-20(18-10-11-22(32-13-18)28(29,30)31)23(17)27(38)37(21)19-7-3-2-4-8-19/h2-16H,1H3,(H,33,34,36).
What are the key properties of 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one?
2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one has a molecular weight of 544.56 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 78043938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).