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

C20H23N5O2 — CID 59046228

IUPAC(2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCOCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C20H23N5O2/c1-2-27-12-14-11-15-19(22-14)23-18(13-7-4-3-5-8-13)24-20(15)25-10-6-9-16(25)17(21)26/h3-5,7-8,11,16H,2,6,9-10,12H2,1H3,(H2,21,26)(H,22,23,24)/t16-/m0/s1
InChIKeyNLPOZDAXAOAOTP-INIZCTEOSA-N
MW365.44 g/mol
LogP2.62
Rot. Bonds6

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

(2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 59046228) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID59046228
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCOCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C20H23N5O2/c1-2-27-12-14-11-15-19(22-14)23-18(13-7-4-3-5-8-13)24-20(15)25-10-6-9-16(25)17(21)26/h3-5,7-8,11,16H,2,6,9-10,12H2,1H3,(H2,21,26)(H,22,23,24)/t16-/m0/s1
InChIKeyNLPOZDAXAOAOTP-INIZCTEOSA-N
XLogP2.62
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 59046228) is (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is CCOCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1.
What is the InChIKey of (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is NLPOZDAXAOAOTP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-2-27-12-14-11-15-19(22-14)23-18(13-7-4-3-5-8-13)24-20(15)25-10-6-9-16(25)17(21)26/h3-5,7-8,11,16H,2,6,9-10,12H2,1H3,(H2,21,26)(H,22,23,24)/t16-/m0/s1.
What are the key properties of (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 365.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(ethoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59046228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).