1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione

C21H29ClN6O3Si — CID 174107077

IUPAC1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
SMILESC[Si](C)(C)CCOCn1c(=O)ccn(-c2nc(Cl)nc3c2ccn3C2CCNCC2)c1=O
InChIInChI=1S/C21H29ClN6O3Si/c1-32(2,3)13-12-31-14-28-17(29)7-11-27(21(28)30)19-16-6-10-26(15-4-8-23-9-5-15)18(16)24-20(22)25-19/h6-7,10-11,15,23H,4-5,8-9,12-14H2,1-3H3
InChIKeyYYCGPAJJTYTVHV-UHFFFAOYSA-N
MW477.04 g/mol
LogP2.63
Rot. Bonds7

About 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione

1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (PubChem CID 174107077) has the molecular formula C21H29ClN6O3Si and a molecular weight of 477.04 g/mol. Its IUPAC name is 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
PubChem CID174107077
Molecular FormulaC21H29ClN6O3Si
Molecular Weight477.04 g/mol
Exact Mass476.18
IUPAC Name1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
SMILESC[Si](C)(C)CCOCn1c(=O)ccn(-c2nc(Cl)nc3c2ccn3C2CCNCC2)c1=O
InChIInChI=1S/C21H29ClN6O3Si/c1-32(2,3)13-12-31-14-28-17(29)7-11-27(21(28)30)19-16-6-10-26(15-4-8-23-9-5-15)18(16)24-20(22)25-19/h6-7,10-11,15,23H,4-5,8-9,12-14H2,1-3H3
InChIKeyYYCGPAJJTYTVHV-UHFFFAOYSA-N
XLogP2.63
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.04
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 87278369
2-[[2-chloro-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 177211662
4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
CID 175993151
1-[4-(aminomethyl)cyclohexyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 140773229
2-[(2,6-dichloro-8-methylpurin-9-yl)methoxy]ethyl-trimethylsilane
CID 142339206
8-chloro-7-iodo-1,3-bis(2-trimethylsilylethoxymethyl)imidazo[4,5-b]quinolin-2-one
CID 171842684
2-[(2-chloro-4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 87223684
6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 151051356
4-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclohexane-1-carbaldehyde
CID 140773218
2-chloro-N-(2-methylsulfonylethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 154698165
2,7-dichloro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800676
13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
CID 140773219

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (CID 174107077) is 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is C[Si](C)(C)CCOCn1c(=O)ccn(-c2nc(Cl)nc3c2ccn3C2CCNCC2)c1=O.
What is the InChIKey of 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is YYCGPAJJTYTVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O3Si/c1-32(2,3)13-12-31-14-28-17(29)7-11-27(21(28)30)19-16-6-10-26(15-4-8-23-9-5-15)18(16)24-20(22)25-19/h6-7,10-11,15,23H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 477.04 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 174107077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).