4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine

C32H31FN8O — CID 90078701

IUPAC4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine
SMILESFc1cc(-c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(CN6CCC6)c5)cc24)N3)cc(N2CCOCC2)c1
InChIInChI=1S/C32H31FN8O/c33-24-12-21(13-25(15-24)41-7-9-42-10-8-41)26-3-1-4-28-29(26)37-32(36-28)30-27-14-23(18-35-31(27)39-38-30)22-11-20(16-34-17-22)19-40-5-2-6-40/h1,3-4,11-18,32,36-37H,2,5-10,19H2,(H,35,38,39)
InChIKeyCRHQULKZSRNNIN-UHFFFAOYSA-N
MW562.65 g/mol
LogP5.40
Rot. Bonds6

About 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine

4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine (PubChem CID 90078701) has the molecular formula C32H31FN8O and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine
PubChem CID90078701
Molecular FormulaC32H31FN8O
Molecular Weight562.65 g/mol
Exact Mass562.26
IUPAC Name4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine
SMILESFc1cc(-c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(CN6CCC6)c5)cc24)N3)cc(N2CCOCC2)c1
InChIInChI=1S/C32H31FN8O/c33-24-12-21(13-25(15-24)41-7-9-42-10-8-41)26-3-1-4-28-29(26)37-32(36-28)30-27-14-23(18-35-31(27)39-38-30)22-11-20(16-34-17-22)19-40-5-2-6-40/h1,3-4,11-18,32,36-37H,2,5-10,19H2,(H,35,38,39)
InChIKeyCRHQULKZSRNNIN-UHFFFAOYSA-N
XLogP5.40
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine?
The IUPAC name of 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine (CID 90078701) is 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine.
What is the SMILES notation for 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine?
The canonical SMILES for 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine is Fc1cc(-c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(CN6CCC6)c5)cc24)N3)cc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine?
The InChIKey is CRHQULKZSRNNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O/c33-24-12-21(13-25(15-24)41-7-9-42-10-8-41)26-3-1-4-28-29(26)37-32(36-28)30-27-14-23(18-35-31(27)39-38-30)22-11-20(16-34-17-22)19-40-5-2-6-40/h1,3-4,11-18,32,36-37H,2,5-10,19H2,(H,35,38,39).
What are the key properties of 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine?
4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine has a molecular weight of 562.65 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]-5-fluorophenyl]morpholine is sourced from PubChem (CID 90078701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).