[6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine

C26H23ClF2N4O2 — CID 146206632

IUPAC[6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine
SMILESCOc1nc(-c2cccc(-c3c(F)ccc(-c4ccc(CN)c(OC)n4)c3Cl)c2F)ccc1CN
InChIInChI=1S/C26H23ClF2N4O2/c1-34-25-14(12-30)6-10-20(32-25)16-8-9-19(28)22(23(16)27)18-5-3-4-17(24(18)29)21-11-7-15(13-31)26(33-21)35-2/h3-11H,12-13,30-31H2,1-2H3
InChIKeyHJVBDDSYWMJEJV-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.34
Rot. Bonds7

About [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine

[6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine (PubChem CID 146206632) has the molecular formula C26H23ClF2N4O2 and a molecular weight of 496.95 g/mol. Its IUPAC name is [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine
PubChem CID146206632
Molecular FormulaC26H23ClF2N4O2
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name[6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine
SMILESCOc1nc(-c2cccc(-c3c(F)ccc(-c4ccc(CN)c(OC)n4)c3Cl)c2F)ccc1CN
InChIInChI=1S/C26H23ClF2N4O2/c1-34-25-14(12-30)6-10-20(32-25)16-8-9-19(28)22(23(16)27)18-5-3-4-17(24(18)29)21-11-7-15(13-31)26(33-21)35-2/h3-11H,12-13,30-31H2,1-2H3
InChIKeyHJVBDDSYWMJEJV-UHFFFAOYSA-N
XLogP5.34
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10710986, Example 615
CID 139430461
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 118718288
1-N-[[6-[[3-[3-[[5-[[(2-amino-3,3,3-trifluoropropyl)amino]methyl]-6-methoxypyridin-2-yl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxypyridin-3-yl]methyl]-3,3,3-trifluoropropane-1,2-diamine
CID 137518160
6-[2-chloro-3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-fluorophenyl]-4-fluorophenyl]-3-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxypyridine
CID 146206616
2-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-6-fluorophenyl]-6-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]benzonitrile
CID 146206628
6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-6-fluorophenyl]-4-fluorophenyl]-3-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxypyridine
CID 146206629
2-[[6-[2-Chloro-3-[2-chloro-3-[2-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 146206643
2-[[4-[2-Chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol
CID 146206648
2-[[4-[2-Chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol
CID 146206657
2-[[6-[2-Chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol
CID 146206802
2-[[4-[2-Chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol
CID 146206829
(5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206877

Frequently Asked Questions

What is the IUPAC name of [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine?
The IUPAC name of [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine (CID 146206632) is [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine?
The canonical SMILES for [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine is COc1nc(-c2cccc(-c3c(F)ccc(-c4ccc(CN)c(OC)n4)c3Cl)c2F)ccc1CN.
What is the InChIKey of [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine?
The InChIKey is HJVBDDSYWMJEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O2/c1-34-25-14(12-30)6-10-20(32-25)16-8-9-19(28)22(23(16)27)18-5-3-4-17(24(18)29)21-11-7-15(13-31)26(33-21)35-2/h3-11H,12-13,30-31H2,1-2H3.
What are the key properties of [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine?
[6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine has a molecular weight of 496.95 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[3-[5-(aminomethyl)-6-methoxy-2-pyridinyl]-2-chloro-6-fluorophenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methanamine is sourced from PubChem (CID 146206632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).