4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine

C28H27BrN6O2 — CID 122656153

IUPAC4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine
SMILESBrc1cnc(N2CCOCC2)n2nc(-c3ccccc3)c(-c3ccc4c(cnn4C4CCCCO4)c3)c12
InChIInChI=1S/C28H27BrN6O2/c29-22-18-30-28(33-11-14-36-15-12-33)35-27(22)25(26(32-35)19-6-2-1-3-7-19)20-9-10-23-21(16-20)17-31-34(23)24-8-4-5-13-37-24/h1-3,6-7,9-10,16-18,24H,4-5,8,11-15H2
InChIKeyOFFURXRRIHOGRX-UHFFFAOYSA-N
MW559.47 g/mol
LogP5.71
Rot. Bonds4

About 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine

4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine (PubChem CID 122656153) has the molecular formula C28H27BrN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine
PubChem CID122656153
Molecular FormulaC28H27BrN6O2
Molecular Weight559.47 g/mol
Exact Mass558.14
IUPAC Name4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine
SMILESBrc1cnc(N2CCOCC2)n2nc(-c3ccccc3)c(-c3ccc4c(cnn4C4CCCCO4)c3)c12
InChIInChI=1S/C28H27BrN6O2/c29-22-18-30-28(33-11-14-36-15-12-33)35-27(22)25(26(32-35)19-6-2-1-3-7-19)20-9-10-23-21(16-20)17-31-34(23)24-8-4-5-13-37-24/h1-3,6-7,9-10,16-18,24H,4-5,8,11-15H2
InChIKeyOFFURXRRIHOGRX-UHFFFAOYSA-N
XLogP5.71
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine (CID 122656153) is 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine is Brc1cnc(N2CCOCC2)n2nc(-c3ccccc3)c(-c3ccc4c(cnn4C4CCCCO4)c3)c12.
What is the InChIKey of 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine?
The InChIKey is OFFURXRRIHOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN6O2/c29-22-18-30-28(33-11-14-36-15-12-33)35-27(22)25(26(32-35)19-6-2-1-3-7-19)20-9-10-23-21(16-20)17-31-34(23)24-8-4-5-13-37-24/h1-3,6-7,9-10,16-18,24H,4-5,8,11-15H2.
What are the key properties of 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine?
4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine has a molecular weight of 559.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-[1-(oxan-2-yl)indazol-5-yl]-2-phenylpyrazolo[1,5-c]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 122656153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).