5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

C27H29F2N5 — CID 166093228

IUPAC5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cnc3N)ccc21
InChIInChI=1S/C27H29F2N5/c1-18-24-7-4-20(14-21(24)8-9-31-18)25-15-22(16-32-27(25)30)19-2-5-23(6-3-19)34-12-10-33(11-13-34)17-26(28)29/h2-7,14-16,26,31H,1,8-13,17H2,(H2,30,32)
InChIKeyCRUSONOTAFDLQK-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.50
Rot. Bonds5

About 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (PubChem CID 166093228) has the molecular formula C27H29F2N5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
PubChem CID166093228
Molecular FormulaC27H29F2N5
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Name5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cnc3N)ccc21
InChIInChI=1S/C27H29F2N5/c1-18-24-7-4-20(14-21(24)8-9-31-18)25-15-22(16-32-27(25)30)19-2-5-23(6-3-19)34-12-10-33(11-13-34)17-26(28)29/h2-7,14-16,26,31H,1,8-13,17H2,(H2,30,32)
InChIKeyCRUSONOTAFDLQK-UHFFFAOYSA-N
XLogP4.50
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
CID 166093207
6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811
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
3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine
CID 166092895
6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093188
6-[2-amino-5-[4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093396
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093133
5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
CID 166093623
N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 166093247
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093340
5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione
CID 166093249

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The IUPAC name of 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (CID 166093228) is 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.
What is the SMILES notation for 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The canonical SMILES for 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cnc3N)ccc21.
What is the InChIKey of 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The InChIKey is CRUSONOTAFDLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5/c1-18-24-7-4-20(14-21(24)8-9-31-18)25-15-22(16-32-27(25)30)19-2-5-23(6-3-19)34-12-10-33(11-13-34)17-26(28)29/h2-7,14-16,26,31H,1,8-13,17H2,(H2,30,32).
What are the key properties of 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine has a molecular weight of 461.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 166093228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).