[3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

C22H24FN9O2 — CID 121483546

IUPAC[3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(NC3CCN(C(=O)c4cncn4C)C3)ncnc21
InChIInChI=1S/C22H24FN9O2/c1-4-32-19(13-7-15(23)21(34-3)25-8-13)29-17-18(26-11-27-20(17)32)28-14-5-6-31(10-14)22(33)16-9-24-12-30(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,26,27,28)
InChIKeyYMNLTIBLBKNRTP-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.12
Rot. Bonds6

About [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

[3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 121483546) has the molecular formula C22H24FN9O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID121483546
Molecular FormulaC22H24FN9O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name[3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(NC3CCN(C(=O)c4cncn4C)C3)ncnc21
InChIInChI=1S/C22H24FN9O2/c1-4-32-19(13-7-15(23)21(34-3)25-8-13)29-17-18(26-11-27-20(17)32)28-14-5-6-31(10-14)22(33)16-9-24-12-30(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,26,27,28)
InChIKeyYMNLTIBLBKNRTP-UHFFFAOYSA-N
XLogP2.12
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-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 [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 121483546) is [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is CCn1c(-c2cnc(OC)c(F)c2)nc2c(NC3CCN(C(=O)c4cncn4C)C3)ncnc21.
What is the InChIKey of [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is YMNLTIBLBKNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O2/c1-4-32-19(13-7-15(23)21(34-3)25-8-13)29-17-18(26-11-27-20(17)32)28-14-5-6-31(10-14)22(33)16-9-24-12-30(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,26,27,28).
What are the key properties of [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
[3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 465.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 121483546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).