4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C30H20ClF3N6O3 — CID 155756761

IUPAC4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc(OC(F)(F)F)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H20ClF3N6O3/c1-16(39-28-24-21(41)12-13-35-27(24)37-15-38-28)26-25(31)20-9-5-8-19(17-10-11-22(36-14-17)43-30(32,33)34)23(20)29(42)40(26)18-6-3-2-4-7-18/h2-16H,1H3,(H2,35,37,38,39,41)/t16-/m0/s1
InChIKeyDHNGESLATYMHSR-INIZCTEOSA-N
MW604.98 g/mol
LogP6.41
Rot. Bonds6

About 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756761) has the molecular formula C30H20ClF3N6O3 and a molecular weight of 604.98 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID155756761
Molecular FormulaC30H20ClF3N6O3
Molecular Weight604.98 g/mol
Exact Mass604.12
IUPAC Name4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc(OC(F)(F)F)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H20ClF3N6O3/c1-16(39-28-24-21(41)12-13-35-27(24)37-15-38-28)26-25(31)20-9-5-8-19(17-10-11-22(36-14-17)43-30(32,33)34)23(20)29(42)40(26)18-6-3-2-4-7-18/h2-16H,1H3,(H2,35,37,38,39,41)/t16-/m0/s1
InChIKeyDHNGESLATYMHSR-INIZCTEOSA-N
XLogP6.41
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one with MolForge

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Related Compounds

4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756693
4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756793
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756653
4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756817
4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756788
4-[[(1S)-1-[8-(1,3-benzodioxol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756671
4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756844
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756767
4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756724
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 167387028
4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756565
4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one
CID 157297658

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756761) is 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc(OC(F)(F)F)nc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is DHNGESLATYMHSR-INIZCTEOSA-N. The full InChI is InChI=1S/C30H20ClF3N6O3/c1-16(39-28-24-21(41)12-13-35-27(24)37-15-38-28)26-25(31)20-9-5-8-19(17-10-11-22(36-14-17)43-30(32,33)34)23(20)29(42)40(26)18-6-3-2-4-7-18/h2-16H,1H3,(H2,35,37,38,39,41)/t16-/m0/s1.
What are the key properties of 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 604.98 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).