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

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Related Compounds

(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720886
2-[4-[3-(2-Aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-1-yl]ethanol
CID 24887419
(3R)-4-[6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-methylimidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720887
4-[6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]morpholine
CID 11454703
9-(3-fluorophenyl)-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 57411948
9-(3-fluorophenyl)-N-[(5-methyl-2-pyridinyl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 60196202
2-[1-[[2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 71456597
4-{5-[3-(2-Fluoro-4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyridin-2-yl}morpholine
CID 86267346
4-{5-[3-(2-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyridin-2-yl}morpholine
CID 86267347
4-{5-[3-(4-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyridin-2-yl}-2-methylmorpholine
CID 86267349
4-{4-[3-(4-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyridin-2-yl}morpholine
CID 86267552
4-{3-Fluoro-5-[3-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyridin-2-yl}morpholine
CID 86268191

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).