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

C27H36N6O4 — CID 16735967

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

2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol (PubChem CID 16735967) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol
• PubChem CID: 16735967
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol
• SMILES: COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CNCCO
• InChI: InChI=1S/C27H36N6O4/c1-18-16-33(17-19(2)37-18)27-30-25-22(26(31-27)32-9-12-36-13-10-32)5-6-23(29-25)20-4-7-24(35-3)21(14-20)15-28-8-11-34/h4-7,14,18-19,28,34H,8-13,15-17H2,1-3H3/t18-,19+
• InChIKey: LMXFTHGDSOBFJQ-KDURUIRLSA-N
• XLogP: 2.23
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol (CID 16735967) is 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol.

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

The canonical SMILES for 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol is COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CNCCO.

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

The InChIKey is LMXFTHGDSOBFJQ-KDURUIRLSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-18-16-33(17-19(2)37-18)27-30-25-22(26(31-27)32-9-12-36-13-10-32)5-6-23(29-25)20-4-7-24(35-3)21(14-20)15-28-8-11-34/h4-7,14,18-19,28,34H,8-13,15-17H2,1-3H3/t18-,19+.

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

2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol has a molecular weight of 508.62 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 16735967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).