1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C22H26N6O2 — CID 137498416

IUPAC1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C22H26N6O2/c1-14-13-30-10-9-28(14)20-11-19(16-5-8-27(12-16)15(2)29)25-22(26-20)18-4-7-24-21-17(18)3-6-23-21/h3-4,6-7,11,14,16H,5,8-10,12-13H2,1-2H3,(H,23,24)/t14-,16?/m1/s1
InChIKeyPVBVIAFRUDDPSI-IURRXHLWSA-N
MW406.49 g/mol
LogP2.58
Rot. Bonds3

About 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 137498416) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID137498416
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1
InChIInChI=1S/C22H26N6O2/c1-14-13-30-10-9-28(14)20-11-19(16-5-8-27(12-16)15(2)29)25-22(26-20)18-4-7-24-21-17(18)3-6-23-21/h3-4,6-7,11,14,16H,5,8-10,12-13H2,1-2H3,(H,23,24)/t14-,16?/m1/s1
InChIKeyPVBVIAFRUDDPSI-IURRXHLWSA-N
XLogP2.58
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone 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 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 137498416) is 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)C1.
What is the InChIKey of 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is PVBVIAFRUDDPSI-IURRXHLWSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14-13-30-10-9-28(14)20-11-19(16-5-8-27(12-16)15(2)29)25-22(26-20)18-4-7-24-21-17(18)3-6-23-21/h3-4,6-7,11,14,16H,5,8-10,12-13H2,1-2H3,(H,23,24)/t14-,16?/m1/s1.
What are the key properties of 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 406.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 137498416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).