N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C30H40N12O4 — CID 5227632

About N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 5227632) has the molecular formula C30H40N12O4 and a molecular weight of 632.73 g/mol. Its IUPAC name is N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• PubChem CID: 5227632
• Molecular Formula: C30H40N12O4
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.33
• IUPAC Name: N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• SMILES: COc1cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C30H40N12O4/c1-43-24-20-22(21-31-38-25-32-26(39-8-2-3-9-39)34-27(33-25)40-10-4-5-11-40)6-7-23(24)46-30-36-28(41-12-16-44-17-13-41)35-29(37-30)42-14-18-45-19-15-42/h6-7,20-21H,2-5,8-19H2,1H3,(H,32,33,34,38)
• InChIKey: NGMSADWUBFHKRZ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 151.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 5227632) is N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is COc1cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1.

What is the InChIKey of N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The InChIKey is NGMSADWUBFHKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N12O4/c1-43-24-20-22(21-31-38-25-32-26(39-8-2-3-9-39)34-27(33-25)40-10-4-5-11-40)6-7-23(24)46-30-36-28(41-12-16-44-17-13-41)35-29(37-30)42-14-18-45-19-15-42/h6-7,20-21H,2-5,8-19H2,1H3,(H,32,33,34,38).

What are the key properties of N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 632.73 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5227632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).