6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C27H28F2N4O2 — CID 167196824

IUPAC6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)C1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)c(F)c2F)CCO1
InChIInChI=1S/C27H28F2N4O2/c1-15(2)23-14-33(9-10-35-23)22-6-5-19(24(28)25(22)29)18-12-21(26(30)32-13-18)16-3-4-20-17(11-16)7-8-31-27(20)34/h3-6,11-13,15,23H,7-10,14H2,1-2H3,(H2,30,32)(H,31,34)
InChIKeyKAFZRNJUGSJQNB-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.42
Rot. Bonds4

About 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 167196824) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID167196824
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)C1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)c(F)c2F)CCO1
InChIInChI=1S/C27H28F2N4O2/c1-15(2)23-14-33(9-10-35-23)22-6-5-19(24(28)25(22)29)18-12-21(26(30)32-13-18)16-3-4-20-17(11-16)7-8-31-27(20)34/h3-6,11-13,15,23H,7-10,14H2,1-2H3,(H2,30,32)(H,31,34)
InChIKeyKAFZRNJUGSJQNB-UHFFFAOYSA-N
XLogP4.42
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

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-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454
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-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167197011
6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 122588265
6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 158492497
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-[(3S)-3-methylsulfonylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093396
6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 174227382
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
CID 140863842
CID 140863842
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 167196824) is 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)C1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)c(F)c2F)CCO1.
What is the InChIKey of 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is KAFZRNJUGSJQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-15(2)23-14-33(9-10-35-23)22-6-5-19(24(28)25(22)29)18-12-21(26(30)32-13-18)16-3-4-20-17(11-16)7-8-31-27(20)34/h3-6,11-13,15,23H,7-10,14H2,1-2H3,(H2,30,32)(H,31,34).
What are the key properties of 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 478.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 167196824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).