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

C25H29FN6O2 — CID 86302108

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(CCCN3CCOCC3)c2cn1)C1CC1
InChIInChI=1S/C25H29FN6O2/c1-25(33,17-3-4-17)6-5-18-13-19-20(23-21(26)14-29-24(27)30-23)16-32(22(19)15-28-18)8-2-7-31-9-11-34-12-10-31/h13-17,33H,2-4,7-12H2,1H3,(H2,27,29,30)
InChIKeyUUHJKSCVOHCBAA-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.45
Rot. Bonds6

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86302108) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86302108
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(CCCN3CCOCC3)c2cn1)C1CC1
InChIInChI=1S/C25H29FN6O2/c1-25(33,17-3-4-17)6-5-18-13-19-20(23-21(26)14-29-24(27)30-23)16-32(22(19)15-28-18)8-2-7-31-9-11-34-12-10-31/h13-17,33H,2-4,7-12H2,1H3,(H2,27,29,30)
InChIKeyUUHJKSCVOHCBAA-UHFFFAOYSA-N
XLogP2.45
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86302108) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(CCCN3CCOCC3)c2cn1)C1CC1.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is UUHJKSCVOHCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-25(33,17-3-4-17)6-5-18-13-19-20(23-21(26)14-29-24(27)30-23)16-32(22(19)15-28-18)8-2-7-31-9-11-34-12-10-31/h13-17,33H,2-4,7-12H2,1H3,(H2,27,29,30).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 464.55 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86302108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).