3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C27H33N7O3Si — CID 176718968

IUPAC3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)n(COCC[Si](C)(C)C)n4)c3)nc12
InChIInChI=1S/C27H33N7O3Si/c1-33-11-10-27(36,26(33)35)23-15-22(32-34(23)17-37-12-13-38(2,3)4)19-7-5-6-18(14-19)20-8-9-21-24(31-20)25(28)30-16-29-21/h5-9,14-16,36H,10-13,17H2,1-4H3,(H2,28,29,30)/i16D
InChIKeyLCMXPMMIZTZGBO-QNLPYAOMSA-N
MW532.70 g/mol
LogP3.33
Rot. Bonds8

About 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 176718968) has the molecular formula C27H33N7O3Si and a molecular weight of 532.70 g/mol. Its IUPAC name is 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID176718968
Molecular FormulaC27H33N7O3Si
Molecular Weight532.70 g/mol
Exact Mass532.25
IUPAC Name3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)n(COCC[Si](C)(C)C)n4)c3)nc12
InChIInChI=1S/C27H33N7O3Si/c1-33-11-10-27(36,26(33)35)23-15-22(32-34(23)17-37-12-13-38(2,3)4)19-7-5-6-18(14-19)20-8-9-21-24(31-20)25(28)30-16-29-21/h5-9,14-16,36H,10-13,17H2,1-4H3,(H2,28,29,30)/i16D
InChIKeyLCMXPMMIZTZGBO-QNLPYAOMSA-N
XLogP3.33
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 176718968) is 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is [H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)n(COCC[Si](C)(C)C)n4)c3)nc12.
What is the InChIKey of 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is LCMXPMMIZTZGBO-QNLPYAOMSA-N. The full InChI is InChI=1S/C27H33N7O3Si/c1-33-11-10-27(36,26(33)35)23-15-22(32-34(23)17-37-12-13-38(2,3)4)19-7-5-6-18(14-19)20-8-9-21-24(31-20)25(28)30-16-29-21/h5-9,14-16,36H,10-13,17H2,1-4H3,(H2,28,29,30)/i16D.
What are the key properties of 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 532.70 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 176718968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).