3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol

C23H25FN6O2 — CID 67242801

IUPAC3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2[nH]c3nc(NCCCO)cnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H25FN6O2/c24-17-5-3-15(4-6-17)20-21(16-7-10-27-18(13-16)25-8-1-11-31)30-23-22(20)28-14-19(29-23)26-9-2-12-32/h3-7,10,13-14,31-32H,1-2,8-9,11-12H2,(H,25,27)(H2,26,29,30)
InChIKeyDMCUQDNDZRDMFZ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.41
Rot. Bonds10

About 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol

3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 67242801) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID67242801
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2[nH]c3nc(NCCCO)cnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H25FN6O2/c24-17-5-3-15(4-6-17)20-21(16-7-10-27-18(13-16)25-8-1-11-31)30-23-22(20)28-14-19(29-23)26-9-2-12-32/h3-7,10,13-14,31-32H,1-2,8-9,11-12H2,(H,25,27)(H2,26,29,30)
InChIKeyDMCUQDNDZRDMFZ-UHFFFAOYSA-N
XLogP3.41
TPSA118.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol (CID 67242801) is 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol is OCCCNc1cc(-c2[nH]c3nc(NCCCO)cnc3c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is DMCUQDNDZRDMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c24-17-5-3-15(4-6-17)20-21(16-7-10-27-18(13-16)25-8-1-11-31)30-23-22(20)28-14-19(29-23)26-9-2-12-32/h3-7,10,13-14,31-32H,1-2,8-9,11-12H2,(H,25,27)(H2,26,29,30).
What are the key properties of 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol?
3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 436.49 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-(4-fluorophenyl)-3-(3-hydroxypropylamino)-5H-pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 67242801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).