acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene

C35H41FN4O2S — CID 143261412

IUPACacetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene
SMILESC#C.C#C.CC(C)Sc1ccccc1.COc1ccccc1F.Nc1nccc2cc(NCC(=O)N3CCCC3)ccc12
InChIInChI=1S/C15H18N4O.C9H12S.C7H7FO.2C2H2/c16-15-13-4-3-12(9-11(13)5-6-17-15)18-10-14(20)19-7-1-2-8-19;1-8(2)10-9-6-4-3-5-7-9;1-9-7-5-3-2-4-6(7)8;2*1-2/h3-6,9,18H,1-2,7-8,10H2,(H2,16,17);3-8H,1-2H3;2-5H,1H3;2*1-2H
InChIKeyJSMOZJWVMGJOFS-UHFFFAOYSA-N
MW600.80 g/mol
LogP7.37
Rot. Bonds6

About acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene

acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene (PubChem CID 143261412) has the molecular formula C35H41FN4O2S and a molecular weight of 600.80 g/mol. Its IUPAC name is acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Nameacetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene
PubChem CID143261412
Molecular FormulaC35H41FN4O2S
Molecular Weight600.80 g/mol
Exact Mass600.29
IUPAC Nameacetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene
SMILESC#C.C#C.CC(C)Sc1ccccc1.COc1ccccc1F.Nc1nccc2cc(NCC(=O)N3CCCC3)ccc12
InChIInChI=1S/C15H18N4O.C9H12S.C7H7FO.2C2H2/c16-15-13-4-3-12(9-11(13)5-6-17-15)18-10-14(20)19-7-1-2-8-19;1-8(2)10-9-6-4-3-5-7-9;1-9-7-5-3-2-4-6(7)8;2*1-2/h3-6,9,18H,1-2,7-8,10H2,(H2,16,17);3-8H,1-2H3;2-5H,1H3;2*1-2H
InChIKeyJSMOZJWVMGJOFS-UHFFFAOYSA-N
XLogP7.37
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 143261406
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
CID 55897884
acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene
CID 143261414
2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-N-methylacetamide
CID 70317093
2-[(2-amino-4-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113406477
2-(3-fluoroanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004179
ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 143261383
N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
CID 22945929
methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
CID 143261376
7-fluoro-6-methoxyisoquinolin-1-amine
CID 82276421
2-anilino-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826557
N-(1-aminoisoquinolin-6-yl)-2-methylpropanamide
CID 58181545

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene?
The IUPAC name of acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene (CID 143261412) is acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene.
What is the SMILES notation for acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene?
The canonical SMILES for acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene is C#C.C#C.CC(C)Sc1ccccc1.COc1ccccc1F.Nc1nccc2cc(NCC(=O)N3CCCC3)ccc12.
What is the InChIKey of acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene?
The InChIKey is JSMOZJWVMGJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C9H12S.C7H7FO.2C2H2/c16-15-13-4-3-12(9-11(13)5-6-17-15)18-10-14(20)19-7-1-2-8-19;1-8(2)10-9-6-4-3-5-7-9;1-9-7-5-3-2-4-6(7)8;2*1-2/h3-6,9,18H,1-2,7-8,10H2,(H2,16,17);3-8H,1-2H3;2-5H,1H3;2*1-2H.
What are the key properties of acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene?
acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene has a molecular weight of 600.80 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene is sourced from PubChem (CID 143261412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).