1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine

C28H27Cl2FN4O2 — CID 170696530

IUPAC1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2cccc(-c3ccnc(-c4cc(F)c(CNC)c(OC)c4)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C28H27Cl2FN4O2/c1-32-14-16-8-9-23(35-28(16)37-4)20-7-5-6-18(25(20)29)19-10-11-34-27(26(19)30)17-12-22(31)21(15-33-2)24(13-17)36-3/h5-13,32-33H,14-15H2,1-4H3
InChIKeyPAEIJQBDDFQQII-UHFFFAOYSA-N
MW541.45 g/mol
LogP6.38
Rot. Bonds9

About 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine

1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine (PubChem CID 170696530) has the molecular formula C28H27Cl2FN4O2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine
PubChem CID170696530
Molecular FormulaC28H27Cl2FN4O2
Molecular Weight541.45 g/mol
Exact Mass540.15
IUPAC Name1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2cccc(-c3ccnc(-c4cc(F)c(CNC)c(OC)c4)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C28H27Cl2FN4O2/c1-32-14-16-8-9-23(35-28(16)37-4)20-7-5-6-18(25(20)29)19-10-11-34-27(26(19)30)17-12-22(31)21(15-33-2)24(13-17)36-3/h5-13,32-33H,14-15H2,1-4H3
InChIKeyPAEIJQBDDFQQII-UHFFFAOYSA-N
XLogP6.38
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine (CID 170696530) is 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine is CNCc1ccc(-c2cccc(-c3ccnc(-c4cc(F)c(CNC)c(OC)c4)c3Cl)c2Cl)nc1OC.
What is the InChIKey of 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine?
The InChIKey is PAEIJQBDDFQQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O2/c1-32-14-16-8-9-23(35-28(16)37-4)20-7-5-6-18(25(20)29)19-10-11-34-27(26(19)30)17-12-22(31)21(15-33-2)24(13-17)36-3/h5-13,32-33H,14-15H2,1-4H3.
What are the key properties of 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine?
1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine has a molecular weight of 541.45 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 170696530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).