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

C37H43ClN4O4 — CID 170696194

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

N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (PubChem CID 170696194) has the molecular formula C37H43ClN4O4 and a molecular weight of 643.23 g/mol. Its IUPAC name is N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.

Molecular Properties

• Compound Name: N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
• PubChem CID: 170696194
• Molecular Formula: C37H43ClN4O4
• Molecular Weight: 643.23 g/mol
• Exact Mass: 642.30
• IUPAC Name: N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3Cl)c2C)ccc1CNC1CCOCC1
• InChI: InChI=1S/C37H43ClN4O4/c1-24-30(11-16-39-36(24)25-7-8-26(34(21-25)43-2)22-40-28-12-17-45-18-13-28)31-5-4-6-32(35(31)38)33-10-9-27(37(42-33)44-3)23-41-29-14-19-46-20-15-29/h4-11,16,21,28-29,40-41H,12-15,17-20,22-23H2,1-3H3
• InChIKey: FYRGWKRXAYRXGL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 86.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.23
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

The IUPAC name of N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (CID 170696194) is N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.

What is the SMILES notation for N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

The canonical SMILES for N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3Cl)c2C)ccc1CNC1CCOCC1.

What is the InChIKey of N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

The InChIKey is FYRGWKRXAYRXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN4O4/c1-24-30(11-16-39-36(24)25-7-8-26(34(21-25)43-2)22-40-28-12-17-45-18-13-28)31-5-4-6-32(35(31)38)33-10-9-27(37(42-33)44-3)23-41-29-14-19-46-20-15-29/h4-11,16,21,28-29,40-41H,12-15,17-20,22-23H2,1-3H3.

What are the key properties of N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine has a molecular weight of 643.23 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is sourced from PubChem (CID 170696194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).