2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone

C15H20BrN7O2 — CID 11596691

IUPAC2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2ncnc3n[nH]c(Br)c23)CC1)N1CCOCC1
InChIInChI=1S/C15H20BrN7O2/c16-13-12-14(20-19-13)17-10-18-15(12)23-3-1-21(2-4-23)9-11(24)22-5-7-25-8-6-22/h10H,1-9H2,(H,17,18,19,20)
InChIKeyYNUJHJNDAOPBCR-UHFFFAOYSA-N
MW410.28 g/mol
LogP0.10
Rot. Bonds3

About 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 11596691) has the molecular formula C15H20BrN7O2 and a molecular weight of 410.28 g/mol. Its IUPAC name is 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID11596691
Molecular FormulaC15H20BrN7O2
Molecular Weight410.28 g/mol
Exact Mass409.09
IUPAC Name2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2ncnc3n[nH]c(Br)c23)CC1)N1CCOCC1
InChIInChI=1S/C15H20BrN7O2/c16-13-12-14(20-19-13)17-10-18-15(12)23-3-1-21(2-4-23)9-11(24)22-5-7-25-8-6-22/h10H,1-9H2,(H,17,18,19,20)
InChIKeyYNUJHJNDAOPBCR-UHFFFAOYSA-N
XLogP0.10
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone (CID 11596691) is 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone is O=C(CN1CCN(c2ncnc3n[nH]c(Br)c23)CC1)N1CCOCC1.
What is the InChIKey of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is YNUJHJNDAOPBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN7O2/c16-13-12-14(20-19-13)17-10-18-15(12)23-3-1-21(2-4-23)9-11(24)22-5-7-25-8-6-22/h10H,1-9H2,(H,17,18,19,20).
What are the key properties of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 410.28 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 11596691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).