1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone

C18H18BrN5O — CID 141404224

IUPAC1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1
InChIInChI=1S/C18H18BrN5O/c19-14-11-20-17-16(14)18(22-12-21-17)24-8-6-23(7-9-24)15(25)10-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,20,21,22)
InChIKeyBHSBYYXKQNXFKH-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.61
Rot. Bonds3

About 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone

1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone (PubChem CID 141404224) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
PubChem CID141404224
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1
InChIInChI=1S/C18H18BrN5O/c19-14-11-20-17-16(14)18(22-12-21-17)24-8-6-23(7-9-24)15(25)10-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,20,21,22)
InChIKeyBHSBYYXKQNXFKH-UHFFFAOYSA-N
XLogP2.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone (CID 141404224) is 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1.
What is the InChIKey of 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is BHSBYYXKQNXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c19-14-11-20-17-16(14)18(22-12-21-17)24-8-6-23(7-9-24)15(25)10-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,20,21,22).
What are the key properties of 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?
1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 400.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 141404224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).