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

C23H24FN5O2 — CID 86301958

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC1(Cn2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)COC1
InChIInChI=1S/C23H24FN5O2/c1-22(12-31-13-22)11-29-10-17(20-18(24)8-27-21(25)28-20)16-7-15(26-9-19(16)29)5-6-23(2,30)14-3-4-14/h7-10,14,30H,3-4,11-13H2,1-2H3,(H2,25,27,28)
InChIKeyKNROXSVYXPQDBW-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.76
Rot. Bonds4

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301958) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86301958
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC1(Cn2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)COC1
InChIInChI=1S/C23H24FN5O2/c1-22(12-31-13-22)11-29-10-17(20-18(24)8-27-21(25)28-20)16-7-15(26-9-19(16)29)5-6-23(2,30)14-3-4-14/h7-10,14,30H,3-4,11-13H2,1-2H3,(H2,25,27,28)
InChIKeyKNROXSVYXPQDBW-UHFFFAOYSA-N
XLogP2.76
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.76
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)-1-[(3-methyloxetan-3-yl)methyl]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)-1-[(3-methyloxetan-3-yl)methyl]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)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86301958) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]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)-1-[(3-methyloxetan-3-yl)methyl]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)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CC1(Cn2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)COC1.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is KNROXSVYXPQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-22(12-31-13-22)11-29-10-17(20-18(24)8-27-21(25)28-20)16-7-15(26-9-19(16)29)5-6-23(2,30)14-3-4-14/h7-10,14,30H,3-4,11-13H2,1-2H3,(H2,25,27,28).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 421.48 g/mol, XLogP of 2.76, 4 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)-1-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).