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

C36H40ClFN4O4 — CID 170697279

IUPACN-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3F)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C36H40ClFN4O4/c1-43-32-20-23(6-7-24(32)21-40-26-11-16-45-17-12-26)35-33(37)28(10-15-39-35)29-4-3-5-30(34(29)38)31-9-8-25(36(42-31)44-2)22-41-27-13-18-46-19-14-27/h3-10,15,20,26-27,40-41H,11-14,16-19,21-22H2,1-2H3
InChIKeyVVNJCDJOICNYBQ-UHFFFAOYSA-N
MW647.19 g/mol
LogP6.82
Rot. Bonds11

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

N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (PubChem CID 170697279) has the molecular formula C36H40ClFN4O4 and a molecular weight of 647.19 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
PubChem CID170697279
Molecular FormulaC36H40ClFN4O4
Molecular Weight647.19 g/mol
Exact Mass646.27
IUPAC NameN-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3F)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C36H40ClFN4O4/c1-43-32-20-23(6-7-24(32)21-40-26-11-16-45-17-12-26)35-33(37)28(10-15-39-35)29-4-3-5-30(34(29)38)31-9-8-25(36(42-31)44-2)22-41-27-13-18-46-19-14-27/h3-10,15,20,26-27,40-41H,11-14,16-19,21-22H2,1-2H3
InChIKeyVVNJCDJOICNYBQ-UHFFFAOYSA-N
XLogP6.82
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (CID 170697279) is N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3F)c2Cl)ccc1CNC1CCOCC1.
What is the InChIKey of N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
The InChIKey is VVNJCDJOICNYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN4O4/c1-43-32-20-23(6-7-24(32)21-40-26-11-16-45-17-12-26)35-33(37)28(10-15-39-35)29-4-3-5-30(34(29)38)31-9-8-25(36(42-31)44-2)22-41-27-13-18-46-19-14-27/h3-10,15,20,26-27,40-41H,11-14,16-19,21-22H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine has a molecular weight of 647.19 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is sourced from PubChem (CID 170697279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).