4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine

C26H27BrN4O3 — CID 172516143

IUPAC4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine
SMILESBrc1cc2c(-c3ccc(N4CCOCC4)c(OCCCOCc4ccccc4)c3)n[nH]c2cn1
InChIInChI=1S/C26H27BrN4O3/c27-25-16-21-22(17-28-25)29-30-26(21)20-7-8-23(31-9-13-32-14-10-31)24(15-20)34-12-4-11-33-18-19-5-2-1-3-6-19/h1-3,5-8,15-17H,4,9-14,18H2,(H,29,30)
InChIKeyXGDHYWVMJQJRKH-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.21
Rot. Bonds9

About 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine

4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine (PubChem CID 172516143) has the molecular formula C26H27BrN4O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine
PubChem CID172516143
Molecular FormulaC26H27BrN4O3
Molecular Weight523.43 g/mol
Exact Mass522.13
IUPAC Name4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine
SMILESBrc1cc2c(-c3ccc(N4CCOCC4)c(OCCCOCc4ccccc4)c3)n[nH]c2cn1
InChIInChI=1S/C26H27BrN4O3/c27-25-16-21-22(17-28-25)29-30-26(21)20-7-8-23(31-9-13-32-14-10-31)24(15-20)34-12-4-11-33-18-19-5-2-1-3-6-19/h1-3,5-8,15-17H,4,9-14,18H2,(H,29,30)
InChIKeyXGDHYWVMJQJRKH-UHFFFAOYSA-N
XLogP5.21
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
The IUPAC name of 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine (CID 172516143) is 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine.
What is the SMILES notation for 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
The canonical SMILES for 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine is Brc1cc2c(-c3ccc(N4CCOCC4)c(OCCCOCc4ccccc4)c3)n[nH]c2cn1.
What is the InChIKey of 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
The InChIKey is XGDHYWVMJQJRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3/c27-25-16-21-22(17-28-25)29-30-26(21)20-7-8-23(31-9-13-32-14-10-31)24(15-20)34-12-4-11-33-18-19-5-2-1-3-6-19/h1-3,5-8,15-17H,4,9-14,18H2,(H,29,30).
What are the key properties of 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine has a molecular weight of 523.43 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine is sourced from PubChem (CID 172516143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).