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

C31H44N6O3 — CID 59703452

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

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3,3-dimethylbutan-1-amine (PubChem CID 59703452) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 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]-3,3-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3,3-dimethylbutan-1-amine
• PubChem CID: 59703452
• Molecular Formula: C31H44N6O3
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.35
• IUPAC Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3,3-dimethylbutan-1-amine
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCCC(C)(C)C
• InChI: InChI=1S/C31H44N6O3/c1-21-19-39-15-13-36(21)29-25-8-9-26(33-28(25)34-30(35-29)37-14-16-40-20-22(37)2)23-7-10-27(38-6)24(17-23)18-32-12-11-31(3,4)5/h7-10,17,21-22,32H,11-16,18-20H2,1-6H3/t21-,22-/m0/s1
• InChIKey: AEVSKGADWGWYLF-VXKWHMMOSA-N
• XLogP: 4.68
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-3,3-dimethylbutan-1-amine?

The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3,3-dimethylbutan-1-amine (CID 59703452) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3,3-dimethylbutan-1-amine.

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]-3,3-dimethylbutan-1-amine?

The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3,3-dimethylbutan-1-amine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCCC(C)(C)C.

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]-3,3-dimethylbutan-1-amine?

The InChIKey is AEVSKGADWGWYLF-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-21-19-39-15-13-36(21)29-25-8-9-26(33-28(25)34-30(35-29)37-14-16-40-20-22(37)2)23-7-10-27(38-6)24(17-23)18-32-12-11-31(3,4)5/h7-10,17,21-22,32H,11-16,18-20H2,1-6H3/t21-,22-/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]-3,3-dimethylbutan-1-amine?

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3,3-dimethylbutan-1-amine has a molecular weight of 548.73 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 59703452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).