N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide

C32H33F2N5O4S — CID 144758269

IUPACN-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide
SMILESCOc1c(F)cccc1CCC(=O)Nc1ccc(S(=O)C2CC2)c(CN(C)C(=O)CNc2ccc3c(N)ncc(F)c3c2)c1
InChIInChI=1S/C32H33F2N5O4S/c1-39(30(41)17-36-21-7-11-24-25(15-21)27(34)16-37-32(24)35)18-20-14-22(8-12-28(20)44(42)23-9-10-23)38-29(40)13-6-19-4-3-5-26(33)31(19)43-2/h3-5,7-8,11-12,14-16,23,36H,6,9-10,13,17-18H2,1-2H3,(H2,35,37)(H,38,40)
InChIKeyXYFZFLQBWGPDNH-UHFFFAOYSA-N
MW621.71 g/mol
LogP5.02
Rot. Bonds12

About N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide

N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide (PubChem CID 144758269) has the molecular formula C32H33F2N5O4S and a molecular weight of 621.71 g/mol. Its IUPAC name is N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide
PubChem CID144758269
Molecular FormulaC32H33F2N5O4S
Molecular Weight621.71 g/mol
Exact Mass621.22
IUPAC NameN-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide
SMILESCOc1c(F)cccc1CCC(=O)Nc1ccc(S(=O)C2CC2)c(CN(C)C(=O)CNc2ccc3c(N)ncc(F)c3c2)c1
InChIInChI=1S/C32H33F2N5O4S/c1-39(30(41)17-36-21-7-11-24-25(15-21)27(34)16-37-32(24)35)18-20-14-22(8-12-28(20)44(42)23-9-10-23)38-29(40)13-6-19-4-3-5-26(33)31(19)43-2/h3-5,7-8,11-12,14-16,23,36H,6,9-10,13,17-18H2,1-2H3,(H2,35,37)(H,38,40)
InChIKeyXYFZFLQBWGPDNH-UHFFFAOYSA-N
XLogP5.02
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide with MolForge

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Related Compounds

N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 144758259
2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-N-methylacetamide
CID 70317093
3-(2,3-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9427530
N-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)propanamide
CID 9404697
3-(2,3-dimethoxyphenyl)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide
CID 9020974
3-(2-fluorophenyl)-N-(4-methoxy-3-sulfamoylphenyl)propanamide
CID 9428553
N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)anilino]-N-methylacetamide
CID 110881852
3-(2,3-dimethoxyphenyl)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]propanamide
CID 55815444
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-chlorophenyl)-N-[(2-cyclopropylsulfinylphenyl)methyl]acetamide
CID 143383982
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
3-(2,3-dimethoxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 24563112
N-(3-fluoro-4-hydroxyphenyl)-3-(2-methylphenyl)propanamide
CID 64781649

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide?
The IUPAC name of N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide (CID 144758269) is N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide.
What is the SMILES notation for N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide?
The canonical SMILES for N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide is COc1c(F)cccc1CCC(=O)Nc1ccc(S(=O)C2CC2)c(CN(C)C(=O)CNc2ccc3c(N)ncc(F)c3c2)c1.
What is the InChIKey of N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide?
The InChIKey is XYFZFLQBWGPDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O4S/c1-39(30(41)17-36-21-7-11-24-25(15-21)27(34)16-37-32(24)35)18-20-14-22(8-12-28(20)44(42)23-9-10-23)38-29(40)13-6-19-4-3-5-26(33)31(19)43-2/h3-5,7-8,11-12,14-16,23,36H,6,9-10,13,17-18H2,1-2H3,(H2,35,37)(H,38,40).
What are the key properties of N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide?
N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide has a molecular weight of 621.71 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-cyclopropylsulfinylphenyl]-3-(3-fluoro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 144758269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).