2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C35H46N6OSi — CID 171547367

IUPAC2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)[Si](C#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N(C)CCN(C)C)cc3)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C35H46N6OSi/c1-25(2)43(26(3)4,27(5)6)22-19-28-23-33(42)41(31-13-11-10-12-14-31)34-32(28)24-36-35(38-34)37-29-15-17-30(18-16-29)40(9)21-20-39(7)8/h10-18,23-27H,20-21H2,1-9H3,(H,36,37,38)
InChIKeyFOVFWROJRHTYMV-UHFFFAOYSA-N
MW594.88 g/mol
LogP7.09
Rot. Bonds10

About 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547367) has the molecular formula C35H46N6OSi and a molecular weight of 594.88 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID171547367
Molecular FormulaC35H46N6OSi
Molecular Weight594.88 g/mol
Exact Mass594.35
IUPAC Name2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)[Si](C#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N(C)CCN(C)C)cc3)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C35H46N6OSi/c1-25(2)43(26(3)4,27(5)6)22-19-28-23-33(42)41(31-13-11-10-12-14-31)34-32(28)24-36-35(38-34)37-29-15-17-30(18-16-29)40(9)21-20-39(7)8/h10-18,23-27H,20-21H2,1-9H3,(H,36,37,38)
InChIKeyFOVFWROJRHTYMV-UHFFFAOYSA-N
XLogP7.09
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546709
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
2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546757
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide
CID 171546711
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide
CID 171547105
6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171546808
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546969
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547179
2-methylsulfanyl-8-phenyl-5-(2-triethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547425
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171546686
2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 171547483

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 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) is 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)[Si](C#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N(C)CCN(C)C)cc3)ncc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FOVFWROJRHTYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6OSi/c1-25(2)43(26(3)4,27(5)6)22-19-28-23-33(42)41(31-13-11-10-12-14-31)34-32(28)24-36-35(38-34)37-29-15-17-30(18-16-29)40(9)21-20-39(7)8/h10-18,23-27H,20-21H2,1-9H3,(H,36,37,38).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 594.88 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).