6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C23H23FN6O — CID 166093986

IUPAC6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCNCC3)cn2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H23FN6O/c24-21-19(20-4-2-16(13-28-20)30-9-7-26-8-10-30)12-18(22(25)29-21)14-1-3-17-15(11-14)5-6-27-23(17)31/h1-4,11-13,26H,5-10H2,(H2,25,29)(H,27,31)
InChIKeyIKMYYRUMDOFOSB-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.23
Rot. Bonds3

About 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093986) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093986
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCNCC3)cn2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C23H23FN6O/c24-21-19(20-4-2-16(13-28-20)30-9-7-26-8-10-30)12-18(22(25)29-21)14-1-3-17-15(11-14)5-6-27-23(17)31/h1-4,11-13,26H,5-10H2,(H2,25,29)(H,27,31)
InChIKeyIKMYYRUMDOFOSB-UHFFFAOYSA-N
XLogP2.23
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093628
6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094007
6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094183
6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094377
6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094151
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093793
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094103
6-[5-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094318
4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 166093873
6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093800
6-[2-amino-6-fluoro-5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094679
6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093569

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093986) is 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCNCC3)cn2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IKMYYRUMDOFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-21-19(20-4-2-16(13-28-20)30-9-7-26-8-10-30)12-18(22(25)29-21)14-1-3-17-15(11-14)5-6-27-23(17)31/h1-4,11-13,26H,5-10H2,(H2,25,29)(H,27,31).
What are the key properties of 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 418.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).