methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate

C21H23N5O4 — CID 20612407

IUPACmethyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate
SMILESCOC(=O)COCc1cc2c(N3CCCC3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C21H23N5O4/c1-29-17(27)12-30-11-14-10-15-20(23-14)24-19(13-6-3-2-4-7-13)25-21(15)26-9-5-8-16(26)18(22)28/h2-4,6-7,10,16H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyWAAGAFOCTNYYNL-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.77
Rot. Bonds7

About methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate

methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate (PubChem CID 20612407) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate
PubChem CID20612407
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Namemethyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate
SMILESCOC(=O)COCc1cc2c(N3CCCC3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C21H23N5O4/c1-29-17(27)12-30-11-14-10-15-20(23-14)24-19(13-6-3-2-4-7-13)25-21(15)26-9-5-8-16(26)18(22)28/h2-4,6-7,10,16H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyWAAGAFOCTNYYNL-UHFFFAOYSA-N
XLogP1.77
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate?
The IUPAC name of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate (CID 20612407) is methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate.
What is the SMILES notation for methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate?
The canonical SMILES for methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate is COC(=O)COCc1cc2c(N3CCCC3C(N)=O)nc(-c3ccccc3)nc2[nH]1.
What is the InChIKey of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate?
The InChIKey is WAAGAFOCTNYYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-29-17(27)12-30-11-14-10-15-20(23-14)24-19(13-6-3-2-4-7-13)25-21(15)26-9-5-8-16(26)18(22)28/h2-4,6-7,10,16H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25).
What are the key properties of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate?
methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate has a molecular weight of 409.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate is sourced from PubChem (CID 20612407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).