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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Related Compounds

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 171547473
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680259
8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 142304271
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 142304220
N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56645224
N-[3-[2-[(4-acetamidocyclohexa-1,3-dien-1-yl)amino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 163969656
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine
CID 166694666
2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one
CID 134444914
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713172
N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
CID 171546685
2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547367

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).