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

C33H33FN8O2 — CID 90078677

IUPAC4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine
SMILESFc1cc(-c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5)cc24)N3)cc(N2CCOCC2)c1
InChIInChI=1S/C33H33FN8O2/c34-25-13-22(14-26(16-25)42-6-10-44-11-7-42)27-2-1-3-29-30(27)38-33(37-29)31-28-15-24(19-36-32(28)40-39-31)23-12-21(17-35-18-23)20-41-4-8-43-9-5-41/h1-3,12-19,33,37-38H,4-11,20H2,(H,36,39,40)
InChIKeyBDLSIJOFKBEXNV-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.03
Rot. Bonds6

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

4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine (PubChem CID 90078677) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine
PubChem CID90078677
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Name4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine
SMILESFc1cc(-c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5)cc24)N3)cc(N2CCOCC2)c1
InChIInChI=1S/C33H33FN8O2/c34-25-13-22(14-26(16-25)42-6-10-44-11-7-42)27-2-1-3-29-30(27)38-33(37-29)31-28-15-24(19-36-32(28)40-39-31)23-12-21(17-35-18-23)20-41-4-8-43-9-5-41/h1-3,12-19,33,37-38H,4-11,20H2,(H,36,39,40)
InChIKeyBDLSIJOFKBEXNV-UHFFFAOYSA-N
XLogP5.03
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine?
The IUPAC name of 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine (CID 90078677) is 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine.
What is the SMILES notation for 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine?
The canonical SMILES for 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine is Fc1cc(-c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5)cc24)N3)cc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine?
The InChIKey is BDLSIJOFKBEXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c34-25-13-22(14-26(16-25)42-6-10-44-11-7-42)27-2-1-3-29-30(27)38-33(37-29)31-28-15-24(19-36-32(28)40-39-31)23-12-21(17-35-18-23)20-41-4-8-43-9-5-41/h1-3,12-19,33,37-38H,4-11,20H2,(H,36,39,40).
What are the key properties of 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine?
4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine has a molecular weight of 592.68 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-benzimidazol-4-yl]phenyl]morpholine is sourced from PubChem (CID 90078677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).