N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine

C34H42N6O4 — CID 59703473

About N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 59703473) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

• Compound Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
• PubChem CID: 59703473
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
• SMILES: COc1ccc(CCNCc2cc(-c3ccc4c(N5CCOC[C@@H]5C)nc(N5CCOC[C@@H]5C)nc4n3)ccc2OC)cc1
• InChI: InChI=1S/C34H42N6O4/c1-23-21-43-17-15-39(23)33-29-10-11-30(36-32(29)37-34(38-33)40-16-18-44-22-24(40)2)26-7-12-31(42-4)27(19-26)20-35-14-13-25-5-8-28(41-3)9-6-25/h5-12,19,23-24,35H,13-18,20-22H2,1-4H3/t23-,24-/m0/s1
• InChIKey: SRLBZIGHRKUAEX-ZEQRLZLVSA-N
• XLogP: 4.49
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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 N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?

The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine (CID 59703473) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine.

What is the SMILES notation for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?

The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(CCNCc2cc(-c3ccc4c(N5CCOC[C@@H]5C)nc(N5CCOC[C@@H]5C)nc4n3)ccc2OC)cc1.

What is the InChIKey of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?

The InChIKey is SRLBZIGHRKUAEX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-23-21-43-17-15-39(23)33-29-10-11-30(36-32(29)37-34(38-33)40-16-18-44-22-24(40)2)26-7-12-31(42-4)27(19-26)20-35-14-13-25-5-8-28(41-3)9-6-25/h5-12,19,23-24,35H,13-18,20-22H2,1-4H3/t23-,24-/m0/s1.

What are the key properties of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 598.75 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 59703473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).