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

C23H24FN5O2 — CID 86302257

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(CC3CCCO3)c2cn1)C1CC1
InChIInChI=1S/C23H24FN5O2/c1-23(30,14-4-5-14)7-6-15-9-17-18(21-19(24)10-27-22(25)28-21)13-29(20(17)11-26-15)12-16-3-2-8-31-16/h9-11,13-14,16,30H,2-5,8,12H2,1H3,(H2,25,27,28)
InChIKeyPUUQAKSVILLONJ-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.91
Rot. Bonds4

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86302257) 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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86302257
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(CC3CCCO3)c2cn1)C1CC1
InChIInChI=1S/C23H24FN5O2/c1-23(30,14-4-5-14)7-6-15-9-17-18(21-19(24)10-27-22(25)28-21)13-29(20(17)11-26-15)12-16-3-2-8-31-16/h9-11,13-14,16,30H,2-5,8,12H2,1H3,(H2,25,27,28)
InChIKeyPUUQAKSVILLONJ-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86302257) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(CC3CCCO3)c2cn1)C1CC1.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is PUUQAKSVILLONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-23(30,14-4-5-14)7-6-15-9-17-18(21-19(24)10-27-22(25)28-21)13-29(20(17)11-26-15)12-16-3-2-8-31-16/h9-11,13-14,16,30H,2-5,8,12H2,1H3,(H2,25,27,28).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 421.48 g/mol, XLogP of 2.91, 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-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86302257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).