N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

C32H47N7O3 — CID 59703381

About N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 59703381) has the molecular formula C32H47N7O3 and a molecular weight of 577.77 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]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
• PubChem CID: 59703381
• Molecular Formula: C32H47N7O3
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.37
• IUPAC Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
• SMILES: CCN(CC)CCCNCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC
• InChI: InChI=1S/C32H47N7O3/c1-6-37(7-2)14-8-13-33-20-26-19-25(9-12-29(26)40-5)28-11-10-27-30(34-28)35-32(39-16-18-42-22-24(39)4)36-31(27)38-15-17-41-21-23(38)3/h9-12,19,23-24,33H,6-8,13-18,20-22H2,1-5H3/t23-,24-/m0/s1
• InChIKey: PXBYBKWYMXGFBT-ZEQRLZLVSA-N
• XLogP: 3.97
• TPSA: 88.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	3.97
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]-N',N'-diethylpropane-1,3-diamine?

The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 59703381) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.

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]-N',N'-diethylpropane-1,3-diamine?

The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC.

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]-N',N'-diethylpropane-1,3-diamine?

The InChIKey is PXBYBKWYMXGFBT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H47N7O3/c1-6-37(7-2)14-8-13-33-20-26-19-25(9-12-29(26)40-5)28-11-10-27-30(34-28)35-32(39-16-18-42-22-24(39)4)36-31(27)38-15-17-41-21-23(38)3/h9-12,19,23-24,33H,6-8,13-18,20-22H2,1-5H3/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]-N',N'-diethylpropane-1,3-diamine?

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 577.77 g/mol, XLogP of 3.97, 12 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]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 59703381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).