N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline

C38H42N6O4 — CID 16738111

About N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline

N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline (PubChem CID 16738111) has the molecular formula C38H42N6O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline.

Molecular Properties

• Compound Name: N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline
• PubChem CID: 16738111
• Molecular Formula: C38H42N6O4
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.33
• IUPAC Name: N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline
• SMILES: COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CNc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C38H42N6O4/c1-26-23-44(24-27(2)48-26)38-41-36-33(37(42-38)43-17-19-46-20-18-43)14-15-34(40-36)29-9-16-35(45-3)30(21-29)22-39-31-10-12-32(13-11-31)47-25-28-7-5-4-6-8-28/h4-16,21,26-27,39H,17-20,22-25H2,1-3H3/t26-,27+
• InChIKey: ZIJATBUXLKWQEX-MKPDMIMOSA-N
• XLogP: 6.34
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline?

The IUPAC name of N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline (CID 16738111) is N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline.

What is the SMILES notation for N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline?

The canonical SMILES for N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline is COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CNc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline?

The InChIKey is ZIJATBUXLKWQEX-MKPDMIMOSA-N. The full InChI is InChI=1S/C38H42N6O4/c1-26-23-44(24-27(2)48-26)38-41-36-33(37(42-38)43-17-19-46-20-18-43)14-15-34(40-36)29-9-16-35(45-3)30(21-29)22-39-31-10-12-32(13-11-31)47-25-28-7-5-4-6-8-28/h4-16,21,26-27,39H,17-20,22-25H2,1-3H3/t26-,27+.

What are the key properties of N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline?

N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline has a molecular weight of 646.79 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-phenylmethoxyaniline is sourced from PubChem (CID 16738111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).