N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(1H-imidazol-5-yl)ethanamine

C30H38N8O3 — CID 59703495

About N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(1H-imidazol-5-yl)ethanamine

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 59703495) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 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-(1H-imidazol-5-yl)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-(1H-imidazol-5-yl)ethanamine
• PubChem CID: 59703495
• Molecular Formula: C30H38N8O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(1H-imidazol-5-yl)ethanamine
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCCc1cnc[nH]1
• InChI: InChI=1S/C30H38N8O3/c1-20-17-40-12-10-37(20)29-25-5-6-26(34-28(25)35-30(36-29)38-11-13-41-18-21(38)2)22-4-7-27(39-3)23(14-22)15-31-9-8-24-16-32-19-33-24/h4-7,14,16,19-21,31H,8-13,15,17-18H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
• InChIKey: QSCUCFQSMDQUAQ-SFTDATJTSA-N
• XLogP: 3.21
• TPSA: 113.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	3.21
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 N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(1H-imidazol-5-yl)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-(1H-imidazol-5-yl)ethanamine (CID 59703495) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(1H-imidazol-5-yl)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-(1H-imidazol-5-yl)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-(1H-imidazol-5-yl)ethanamine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCCc1cnc[nH]1.

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-(1H-imidazol-5-yl)ethanamine?

The InChIKey is QSCUCFQSMDQUAQ-SFTDATJTSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-20-17-40-12-10-37(20)29-25-5-6-26(34-28(25)35-30(36-29)38-11-13-41-18-21(38)2)22-4-7-27(39-3)23(14-22)15-31-9-8-24-16-32-19-33-24/h4-7,14,16,19-21,31H,8-13,15,17-18H2,1-3H3,(H,32,33)/t20-,21-/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-(1H-imidazol-5-yl)ethanamine?

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 558.69 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 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-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 59703495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).