5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine

C20H22ClFN4 — CID 156732477

IUPAC5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine
SMILESCCC(CCN)Nc1cc(-c2c(F)cccc2Cl)cc2cnc(N)cc12
InChIInChI=1S/C20H22ClFN4/c1-2-14(6-7-23)26-18-9-12(20-16(21)4-3-5-17(20)22)8-13-11-25-19(24)10-15(13)18/h3-5,8-11,14,26H,2,6-7,23H2,1H3,(H2,24,25)
InChIKeyXLHYBDRLQMFKKG-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.82
Rot. Bonds6

About 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine

5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine (PubChem CID 156732477) has the molecular formula C20H22ClFN4 and a molecular weight of 372.88 g/mol. Its IUPAC name is 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine.

Molecular Properties

Compound Name5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine
PubChem CID156732477
Molecular FormulaC20H22ClFN4
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine
SMILESCCC(CCN)Nc1cc(-c2c(F)cccc2Cl)cc2cnc(N)cc12
InChIInChI=1S/C20H22ClFN4/c1-2-14(6-7-23)26-18-9-12(20-16(21)4-3-5-17(20)22)8-13-11-25-19(24)10-15(13)18/h3-5,8-11,14,26H,2,6-7,23H2,1H3,(H2,24,25)
InChIKeyXLHYBDRLQMFKKG-UHFFFAOYSA-N
XLogP4.82
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-quinoxalin-2-ylpentane-1,3-diamine
CID 113496622
6-(2-chloro-6-fluorophenyl)pyrimidin-4-amine
CID 122238917
5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87732562
5-(2-chloro-6-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 116811869
2-chloro-5-(2-chloro-6-fluorophenyl)pyridine-3-carbonitrile
CID 82122908
7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine
CID 156833388
4-(2-chloro-6-fluorophenyl)-2-ethyl-1,3-thiazol-5-amine
CID 62082901
5,7-dichloroisoquinolin-3-amine
CID 53418201
N-butan-2-yl-6-chloro-7-(2-chloro-6-fluorophenyl)pyrido[2,3-b]pyrazin-8-amine
CID 59769248
2-chloro-N-hexan-3-ylaniline
CID 91251146
2-N-(2-chlorophenyl)butane-1,2-diamine
CID 65377716
1-chloro-3-fluoro-2-(4-fluorophenyl)benzene
CID 57094846

Frequently Asked Questions

What is the IUPAC name of 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine?
The IUPAC name of 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine (CID 156732477) is 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine.
What is the SMILES notation for 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine?
The canonical SMILES for 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine is CCC(CCN)Nc1cc(-c2c(F)cccc2Cl)cc2cnc(N)cc12.
What is the InChIKey of 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine?
The InChIKey is XLHYBDRLQMFKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4/c1-2-14(6-7-23)26-18-9-12(20-16(21)4-3-5-17(20)22)8-13-11-25-19(24)10-15(13)18/h3-5,8-11,14,26H,2,6-7,23H2,1H3,(H2,24,25).
What are the key properties of 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine?
5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine has a molecular weight of 372.88 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-aminopentan-3-yl)-7-(2-chloro-6-fluorophenyl)isoquinoline-3,5-diamine is sourced from PubChem (CID 156732477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).