cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H23N7O2 — CID 118556905

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc3[nH]ccc3c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H23N7O2/c1-2-29-19(15-9-14-5-7-23-18(14)24-10-15)27-17-20(29)25-12-26-21(17)31-16-6-8-28(11-16)22(30)13-3-4-13/h5,7,9-10,12-13,16H,2-4,6,8,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyWVKZOUQEABFQCM-INIZCTEOSA-N
MW417.47 g/mol
LogP2.78
Rot. Bonds5

About cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 118556905) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID118556905
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc3[nH]ccc3c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H23N7O2/c1-2-29-19(15-9-14-5-7-23-18(14)24-10-15)27-17-20(29)25-12-26-21(17)31-16-6-8-28(11-16)22(30)13-3-4-13/h5,7,9-10,12-13,16H,2-4,6,8,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyWVKZOUQEABFQCM-INIZCTEOSA-N
XLogP2.78
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone 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 cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 118556905) is cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc3[nH]ccc3c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is WVKZOUQEABFQCM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-2-29-19(15-9-14-5-7-23-18(14)24-10-15)27-17-20(29)25-12-26-21(17)31-16-6-8-28(11-16)22(30)13-3-4-13/h5,7,9-10,12-13,16H,2-4,6,8,11H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 417.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 118556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).