ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C21H27N5O4S — CID 24898758

IUPACethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)=O)nc2)CC1C
InChIInChI=1S/C21H27N5O4S/c1-4-29-21(27)25-9-7-16(11-14(25)2)30-20-17-8-10-26(19(17)23-13-24-20)15-5-6-18(22-12-15)31(3)28/h5-6,12-14,16H,4,7-11H2,1-3H3
InChIKeyWZKUPEQYUNHJBM-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 24898758) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID24898758
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nameethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)=O)nc2)CC1C
InChIInChI=1S/C21H27N5O4S/c1-4-29-21(27)25-9-7-16(11-14(25)2)30-20-17-8-10-26(19(17)23-13-24-20)15-5-6-18(22-12-15)31(3)28/h5-6,12-14,16H,4,7-11H2,1-3H3
InChIKeyWZKUPEQYUNHJBM-UHFFFAOYSA-N
XLogP2.69
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 24898758) is ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)=O)nc2)CC1C.
What is the InChIKey of ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is WZKUPEQYUNHJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-4-29-21(27)25-9-7-16(11-14(25)2)30-20-17-8-10-26(19(17)23-13-24-20)15-5-6-18(22-12-15)31(3)28/h5-6,12-14,16H,4,7-11H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[[7-(6-methylsulfinyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 24898758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).