6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine

C15H14BrN5 — CID 167786067

IUPAC6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESBrc1cccc2c1CCCN(c1ncnc3[nH]ncc13)C2
InChIInChI=1S/C15H14BrN5/c16-13-5-1-3-10-8-21(6-2-4-11(10)13)15-12-7-19-20-14(12)17-9-18-15/h1,3,5,7,9H,2,4,6,8H2,(H,17,18,19,20)
InChIKeyFTHBJOJJBZEKDF-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.07
Rot. Bonds1

About 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine

6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 167786067) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID167786067
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESBrc1cccc2c1CCCN(c1ncnc3[nH]ncc13)C2
InChIInChI=1S/C15H14BrN5/c16-13-5-1-3-10-8-21(6-2-4-11(10)13)15-12-7-19-20-14(12)17-9-18-15/h1,3,5,7,9H,2,4,6,8H2,(H,17,18,19,20)
InChIKeyFTHBJOJJBZEKDF-UHFFFAOYSA-N
XLogP3.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 167786067) is 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine is Brc1cccc2c1CCCN(c1ncnc3[nH]ncc13)C2.
What is the InChIKey of 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is FTHBJOJJBZEKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c16-13-5-1-3-10-8-21(6-2-4-11(10)13)15-12-7-19-20-14(12)17-9-18-15/h1,3,5,7,9H,2,4,6,8H2,(H,17,18,19,20).
What are the key properties of 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 344.22 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 167786067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).