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

C21H25N5O2 — CID 59046234

IUPAC(2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCCOCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C21H25N5O2/c1-2-11-28-13-15-12-16-20(23-15)24-19(14-7-4-3-5-8-14)25-21(16)26-10-6-9-17(26)18(22)27/h3-5,7-8,12,17H,2,6,9-11,13H2,1H3,(H2,22,27)(H,23,24,25)/t17-/m0/s1
InChIKeyDKHGYOBFCNPZIT-KRWDZBQOSA-N
MW379.46 g/mol
LogP3.01
Rot. Bonds7

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

(2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 59046234) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID59046234
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCCCOCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C21H25N5O2/c1-2-11-28-13-15-12-16-20(23-15)24-19(14-7-4-3-5-8-14)25-21(16)26-10-6-9-17(26)18(22)27/h3-5,7-8,12,17H,2,6,9-11,13H2,1H3,(H2,22,27)(H,23,24,25)/t17-/m0/s1
InChIKeyDKHGYOBFCNPZIT-KRWDZBQOSA-N
XLogP3.01
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 59046234) is (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is CCCOCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1.
What is the InChIKey of (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is DKHGYOBFCNPZIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-11-28-13-15-12-16-20(23-15)24-19(14-7-4-3-5-8-14)25-21(16)26-10-6-9-17(26)18(22)27/h3-5,7-8,12,17H,2,6,9-11,13H2,1H3,(H2,22,27)(H,23,24,25)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-phenyl-6-(propoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59046234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).