(2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C21H23N5O3 — CID 59046232

IUPAC(2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)COCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C21H23N5O3/c1-13(27)11-29-12-15-10-16-20(23-15)24-19(14-6-3-2-4-7-14)25-21(16)26-9-5-8-17(26)18(22)28/h2-4,6-7,10,17H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25)/t17-/m0/s1
InChIKeyQIJSRFOBFVGNFX-KRWDZBQOSA-N
MW393.45 g/mol
LogP2.18
Rot. Bonds7

About (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 59046232) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID59046232
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)COCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C21H23N5O3/c1-13(27)11-29-12-15-10-16-20(23-15)24-19(14-6-3-2-4-7-14)25-21(16)26-9-5-8-17(26)18(22)28/h2-4,6-7,10,17H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25)/t17-/m0/s1
InChIKeyQIJSRFOBFVGNFX-KRWDZBQOSA-N
XLogP2.18
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 59046232) is (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is CC(=O)COCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1.
What is the InChIKey of (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is QIJSRFOBFVGNFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(27)11-29-12-15-10-16-20(23-15)24-19(14-6-3-2-4-7-14)25-21(16)26-9-5-8-17(26)18(22)28/h2-4,6-7,10,17H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25)/t17-/m0/s1.
What are the key properties of (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(2-oxopropoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59046232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).