4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

C22H22FN5O2 — CID 86301960

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCc1nc(C#CC(C)(O)C2CC2)cc2c(-c3nc(N)ncc3F)cn(C3COC3)c12
InChIInChI=1S/C22H22FN5O2/c1-12-20-16(7-14(26-12)5-6-22(2,29)13-3-4-13)17(9-28(20)15-10-30-11-15)19-18(23)8-25-21(24)27-19/h7-9,13,15,29H,3-4,10-11H2,1-2H3,(H2,24,25,27)
InChIKeyWXZKLLTXPGLSIK-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.61
Rot. Bonds3

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301960) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86301960
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCc1nc(C#CC(C)(O)C2CC2)cc2c(-c3nc(N)ncc3F)cn(C3COC3)c12
InChIInChI=1S/C22H22FN5O2/c1-12-20-16(7-14(26-12)5-6-22(2,29)13-3-4-13)17(9-28(20)15-10-30-11-15)19-18(23)8-25-21(24)27-19/h7-9,13,15,29H,3-4,10-11H2,1-2H3,(H2,24,25,27)
InChIKeyWXZKLLTXPGLSIK-UHFFFAOYSA-N
XLogP2.61
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol 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 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86301960) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is Cc1nc(C#CC(C)(O)C2CC2)cc2c(-c3nc(N)ncc3F)cn(C3COC3)c12.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is WXZKLLTXPGLSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-12-20-16(7-14(26-12)5-6-22(2,29)13-3-4-13)17(9-28(20)15-10-30-11-15)19-18(23)8-25-21(24)27-19/h7-9,13,15,29H,3-4,10-11H2,1-2H3,(H2,24,25,27).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 407.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-methyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).