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

C23H25FN6O — CID 86302106

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCN1CCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C23H25FN6O/c1-23(31,14-3-4-14)7-5-15-9-17-18(21-19(24)10-27-22(25)28-21)13-30(20(17)11-26-15)16-6-8-29(2)12-16/h9-11,13-14,16,31H,3-4,6,8,12H2,1-2H3,(H2,25,27,28)
InChIKeyRIKFABAQMSITRB-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.60
Rot. Bonds3

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86302106) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-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)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86302106
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCN1CCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C23H25FN6O/c1-23(31,14-3-4-14)7-5-15-9-17-18(21-19(24)10-27-22(25)28-21)13-30(20(17)11-26-15)16-6-8-29(2)12-16/h9-11,13-14,16,31H,3-4,6,8,12H2,1-2H3,(H2,25,27,28)
InChIKeyRIKFABAQMSITRB-UHFFFAOYSA-N
XLogP2.60
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-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)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86302106) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-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)-1-(1-methylpyrrolidin-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)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CN1CCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is RIKFABAQMSITRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-23(31,14-3-4-14)7-5-15-9-17-18(21-19(24)10-27-22(25)28-21)13-30(20(17)11-26-15)16-6-8-29(2)12-16/h9-11,13-14,16,31H,3-4,6,8,12H2,1-2H3,(H2,25,27,28).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 420.49 g/mol, XLogP of 2.60, 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)-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86302106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).