4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile

C30H38FN5S — CID 174169102

IUPAC4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCC1NC(CCCc2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc(NCC(C)(C)C)c(N)c3)s2)CC1N
InChIInChI=1S/C30H38FN5S/c1-18-26(33)14-22(36-18)6-5-7-23-15-24(19-8-9-21(16-32)25(31)12-19)29(37-23)20-10-11-28(27(34)13-20)35-17-30(2,3)4/h8-13,15,18,22,26,35-36H,5-7,14,17,33-34H2,1-4H3
InChIKeyOXZFTFMZOCNGNX-UHFFFAOYSA-N
MW519.73 g/mol
LogP6.53
Rot. Bonds8

About 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile

4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174169102) has the molecular formula C30H38FN5S and a molecular weight of 519.73 g/mol. Its IUPAC name is 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174169102
Molecular FormulaC30H38FN5S
Molecular Weight519.73 g/mol
Exact Mass519.28
IUPAC Name4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCC1NC(CCCc2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc(NCC(C)(C)C)c(N)c3)s2)CC1N
InChIInChI=1S/C30H38FN5S/c1-18-26(33)14-22(36-18)6-5-7-23-15-24(19-8-9-21(16-32)25(31)12-19)29(37-23)20-10-11-28(27(34)13-20)35-17-30(2,3)4/h8-13,15,18,22,26,35-36H,5-7,14,17,33-34H2,1-4H3
InChIKeyOXZFTFMZOCNGNX-UHFFFAOYSA-N
XLogP6.53
TPSA99.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165971
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735170
4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166478
4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166225
4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166039
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide
CID 174169290
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166034
4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165988
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile (CID 174169102) is 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile is CC1NC(CCCc2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc(NCC(C)(C)C)c(N)c3)s2)CC1N.
What is the InChIKey of 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is OXZFTFMZOCNGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5S/c1-18-26(33)14-22(36-18)6-5-7-23-15-24(19-8-9-21(16-32)25(31)12-19)29(37-23)20-10-11-28(27(34)13-20)35-17-30(2,3)4/h8-13,15,18,22,26,35-36H,5-7,14,17,33-34H2,1-4H3.
What are the key properties of 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile?
4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 519.73 g/mol, XLogP of 6.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174169102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).