N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine

C36H39Cl2FN4O4 — CID 170697873

IUPACN-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCOCC1
InChIInChI=1S/C36H39Cl2FN4O4/c1-44-32-19-23(18-30(39)29(32)21-42-25-11-16-47-17-12-25)35-34(38)27(8-13-40-35)26-4-3-5-28(33(26)37)31-7-6-22(36(43-31)45-2)20-41-24-9-14-46-15-10-24/h3-8,13,18-19,24-25,41-42H,9-12,14-17,20-21H2,1-2H3
InChIKeyPAMUJYJDKKOPMV-UHFFFAOYSA-N
MW681.64 g/mol
LogP7.48
Rot. Bonds11

About N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine

N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine (PubChem CID 170697873) has the molecular formula C36H39Cl2FN4O4 and a molecular weight of 681.64 g/mol. Its IUPAC name is N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine
PubChem CID170697873
Molecular FormulaC36H39Cl2FN4O4
Molecular Weight681.64 g/mol
Exact Mass680.23
IUPAC NameN-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCOCC1
InChIInChI=1S/C36H39Cl2FN4O4/c1-44-32-19-23(18-30(39)29(32)21-42-25-11-16-47-17-12-25)35-34(38)27(8-13-40-35)26-4-3-5-28(33(26)37)31-7-6-22(36(43-31)45-2)20-41-24-9-14-46-15-10-24/h3-8,13,18-19,24-25,41-42H,9-12,14-17,20-21H2,1-2H3
InChIKeyPAMUJYJDKKOPMV-UHFFFAOYSA-N
XLogP7.48
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.64
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine with MolForge

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Related Compounds

CID 146206643
CID 146206643
CID 146206657
CID 146206657
CID 146207092
CID 146207092
CID 146207133
CID 146207133
CID 146250588
CID 146250588
CID 146250589
CID 146250589
CID 170696098
CID 170696098
CID 170696177
CID 170696177
CID 170696182
CID 170696182
CID 170696195
CID 170696195
CID 170696199
CID 170696199
CID 170696213
CID 170696213

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine?
The IUPAC name of N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine (CID 170697873) is N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC1CCOCC1.
What is the InChIKey of N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine?
The InChIKey is PAMUJYJDKKOPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2FN4O4/c1-44-32-19-23(18-30(39)29(32)21-42-25-11-16-47-17-12-25)35-34(38)27(8-13-40-35)26-4-3-5-28(33(26)37)31-7-6-22(36(43-31)45-2)20-41-24-9-14-46-15-10-24/h3-8,13,18-19,24-25,41-42H,9-12,14-17,20-21H2,1-2H3.
What are the key properties of N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine?
N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine has a molecular weight of 681.64 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 170697873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).