acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one

C27H34N8O3 — CID 145195793

IUPACacetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one
SMILESCC=O.CNc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIInChI=1S/C25H30N8O2.C2H4O/c1-26-17-7-6-8-19(13-17)33-23(34)16-27-21-15-28-25(30-24(21)33)29-20-10-9-18(14-22(20)35-5)32(4)12-11-31(2)3;1-2-3/h6-10,13-16,26H,11-12H2,1-5H3,(H,28,29,30);2H,1H3
InChIKeyHVPCOSBMKVQGJA-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.17
Rot. Bonds9

About acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one

acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one (PubChem CID 145195793) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one.

Molecular Properties

Compound Nameacetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one
PubChem CID145195793
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Nameacetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one
SMILESCC=O.CNc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIInChI=1S/C25H30N8O2.C2H4O/c1-26-17-7-6-8-19(13-17)33-23(34)16-27-21-15-28-25(30-24(21)33)29-20-10-9-18(14-22(20)35-5)32(4)12-11-31(2)3;1-2-3/h6-10,13-16,26H,11-12H2,1-5H3,(H,28,29,30);2H,1H3
InChIKeyHVPCOSBMKVQGJA-UHFFFAOYSA-N
XLogP3.17
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one?
The IUPAC name of acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one (CID 145195793) is acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one.
What is the SMILES notation for acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one?
The canonical SMILES for acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one is CC=O.CNc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1.
What is the InChIKey of acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one?
The InChIKey is HVPCOSBMKVQGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2.C2H4O/c1-26-17-7-6-8-19(13-17)33-23(34)16-27-21-15-28-25(30-24(21)33)29-20-10-9-18(14-22(20)35-5)32(4)12-11-31(2)3;1-2-3/h6-10,13-16,26H,11-12H2,1-5H3,(H,28,29,30);2H,1H3.
What are the key properties of acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one?
acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one has a molecular weight of 518.62 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-8-[3-(methylamino)phenyl]pteridin-7-one is sourced from PubChem (CID 145195793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).