6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

C33H35FN6O4 — CID 44548488

IUPAC6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cc(F)cc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C33H35FN6O4/c1-37(2)24-4-6-26-21(14-24)8-9-40(32(26)42)30-17-23(34)16-27(28(30)20-41)22-15-29(33(43)38(3)19-22)36-31-7-5-25(18-35-31)39-10-12-44-13-11-39/h4-7,14-19,41H,8-13,20H2,1-3H3,(H,35,36)
InChIKeyGAULSHKESBIJJT-UHFFFAOYSA-N
MW598.68 g/mol
LogP3.93
Rot. Bonds7

About 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44548488) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44548488
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC Name6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cc(F)cc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C33H35FN6O4/c1-37(2)24-4-6-26-21(14-24)8-9-40(32(26)42)30-17-23(34)16-27(28(30)20-41)22-15-29(33(43)38(3)19-22)36-31-7-5-25(18-35-31)39-10-12-44-13-11-39/h4-7,14-19,41H,8-13,20H2,1-3H3,(H,35,36)
InChIKeyGAULSHKESBIJJT-UHFFFAOYSA-N
XLogP3.93
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

RN486
CID 46908026
6-~{Tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656450
(S)-8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318226
6-(Dimethylamino)-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-3,4-Dihydroisoquinolin-1(2h)-One
CID 44155252
6-(Dimethylamino)-8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]isoquinolin-1(2h)-One
CID 46908418
2-{8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(4-Methylpiperazin-1-Yl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl}-2-Methylpropanenitrile
CID 46908706
6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One
CID 46909487
6-tert-butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46866598
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596453
2-(5-fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 67016212
(S)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526523
(R)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)-phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526524

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44548488) is 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cc(F)cc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O.
What is the InChIKey of 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GAULSHKESBIJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-37(2)24-4-6-26-21(14-24)8-9-40(32(26)42)30-17-23(34)16-27(28(30)20-41)22-15-29(33(43)38(3)19-22)36-31-7-5-25(18-35-31)39-10-12-44-13-11-39/h4-7,14-19,41H,8-13,20H2,1-3H3,(H,35,36).
What are the key properties of 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 598.68 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44548488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).