2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine

C27H30N6O4 — CID 135443357

IUPAC2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1ccc(CCOc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)cc1OC
InChIInChI=1S/C27H30N6O4/c1-34-23-8-7-19(15-24(23)35-2)9-12-37-27-30-25(16-26(31-27)33-10-13-36-14-11-33)32-29-18-20-17-28-22-6-4-3-5-21(20)22/h3-8,15-18,28H,9-14H2,1-2H3,(H,30,31,32)/b29-18+
InChIKeyGKQQNVOWSQORJN-RDRPBHBLSA-N
MW502.58 g/mol
LogP3.88
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine

2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 135443357) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID135443357
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1ccc(CCOc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)cc1OC
InChIInChI=1S/C27H30N6O4/c1-34-23-8-7-19(15-24(23)35-2)9-12-37-27-30-25(16-26(31-27)33-10-13-36-14-11-33)32-29-18-20-17-28-22-6-4-3-5-21(20)22/h3-8,15-18,28H,9-14H2,1-2H3,(H,30,31,32)/b29-18+
InChIKeyGKQQNVOWSQORJN-RDRPBHBLSA-N
XLogP3.88
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine (CID 135443357) is 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine is COc1ccc(CCOc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is GKQQNVOWSQORJN-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-34-23-8-7-19(15-24(23)35-2)9-12-37-27-30-25(16-26(31-27)33-10-13-36-14-11-33)32-29-18-20-17-28-22-6-4-3-5-21(20)22/h3-8,15-18,28H,9-14H2,1-2H3,(H,30,31,32)/b29-18+.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine?
2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 502.58 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 135443357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).