7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one

C28H31FN6O — CID 166092217

IUPAC7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one
SMILESCC(C)N1CCN(c2ccc(-c3nc(-c4ccc5c(c4)C4(CC4)NCC5=O)c(N)nc3F)cc2)CC1
InChIInChI=1S/C28H31FN6O/c1-17(2)34-11-13-35(14-12-34)20-6-3-18(4-7-20)24-26(29)33-27(30)25(32-24)19-5-8-21-22(15-19)28(9-10-28)31-16-23(21)36/h3-8,15,17,31H,9-14,16H2,1-2H3,(H2,30,33)
InChIKeySDTAKNSRQLAEJB-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.84
Rot. Bonds4

About 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one

7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one (PubChem CID 166092217) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one
PubChem CID166092217
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one
SMILESCC(C)N1CCN(c2ccc(-c3nc(-c4ccc5c(c4)C4(CC4)NCC5=O)c(N)nc3F)cc2)CC1
InChIInChI=1S/C28H31FN6O/c1-17(2)34-11-13-35(14-12-34)20-6-3-18(4-7-20)24-26(29)33-27(30)25(32-24)19-5-8-21-22(15-19)28(9-10-28)31-16-23(21)36/h3-8,15,17,31H,9-14,16H2,1-2H3,(H2,30,33)
InChIKeySDTAKNSRQLAEJB-UHFFFAOYSA-N
XLogP3.84
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one with MolForge

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Related Compounds

6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine
CID 166092555
6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 166094420
6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3-(methylaminomethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 166094693
6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 166093848
6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-4-chloro-2H-2,7-naphthyridin-1-one
CID 166094502
6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092780
6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 166094585
6-[3-amino-6-[4-[4-(4,4-difluorobutyl)piperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092556
2-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 172750280
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(2,4,5-trifluorophenyl)-1H-quinolin-2-one
CID 171566060
6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093700

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one?
The IUPAC name of 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one (CID 166092217) is 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one.
What is the SMILES notation for 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one?
The canonical SMILES for 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one is CC(C)N1CCN(c2ccc(-c3nc(-c4ccc5c(c4)C4(CC4)NCC5=O)c(N)nc3F)cc2)CC1.
What is the InChIKey of 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one?
The InChIKey is SDTAKNSRQLAEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O/c1-17(2)34-11-13-35(14-12-34)20-6-3-18(4-7-20)24-26(29)33-27(30)25(32-24)19-5-8-21-22(15-19)28(9-10-28)31-16-23(21)36/h3-8,15,17,31H,9-14,16H2,1-2H3,(H2,30,33).
What are the key properties of 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one?
7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one has a molecular weight of 486.60 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-amino-5-fluoro-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]spiro[2,3-dihydroisoquinoline-1,1'-cyclopropane]-4-one is sourced from PubChem (CID 166092217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).