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

C30H42N6O3 — CID 57441972

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

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3-methylbutan-1-amine (PubChem CID 57441972) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 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-methylbutan-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-methylbutan-1-amine
• PubChem CID: 57441972
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3-methylbutan-1-amine
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCCC(C)C
• InChI: InChI=1S/C30H42N6O3/c1-20(2)10-11-31-17-24-16-23(6-9-27(24)37-5)26-8-7-25-28(32-26)33-30(36-13-15-39-19-22(36)4)34-29(25)35-12-14-38-18-21(35)3/h6-9,16,20-22,31H,10-15,17-19H2,1-5H3/t21-,22-/m0/s1
• InChIKey: CUOZITRFBTWJQR-VXKWHMMOSA-N
• XLogP: 4.29
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	4.29
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-methylbutan-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-methylbutan-1-amine (CID 57441972) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3-methylbutan-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-methylbutan-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-methylbutan-1-amine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCCC(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-methylbutan-1-amine?

The InChIKey is CUOZITRFBTWJQR-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-20(2)10-11-31-17-24-16-23(6-9-27(24)37-5)26-8-7-25-28(32-26)33-30(36-13-15-39-19-22(36)4)34-29(25)35-12-14-38-18-21(35)3/h6-9,16,20-22,31H,10-15,17-19H2,1-5H3/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-methylbutan-1-amine?

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 534.71 g/mol, XLogP of 4.29, 9 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-methylbutan-1-amine is sourced from PubChem (CID 57441972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).