[2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone

C18H23BrN4O — CID 134430833

IUPAC[2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(C2(C)CC2)n2nc(Br)cc2n1
InChIInChI=1S/C18H23BrN4O/c1-12-6-4-3-5-9-22(12)17(24)13-10-14(18(2)7-8-18)23-16(20-13)11-15(19)21-23/h10-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyQLZLFKCYXPXTQO-GFCCVEGCSA-N
MW391.31 g/mol
LogP3.95
Rot. Bonds2

About [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone

[2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone (PubChem CID 134430833) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
PubChem CID134430833
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name[2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(C2(C)CC2)n2nc(Br)cc2n1
InChIInChI=1S/C18H23BrN4O/c1-12-6-4-3-5-9-22(12)17(24)13-10-14(18(2)7-8-18)23-16(20-13)11-15(19)21-23/h10-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyQLZLFKCYXPXTQO-GFCCVEGCSA-N
XLogP3.95
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The IUPAC name of [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone (CID 134430833) is [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone.
What is the SMILES notation for [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The canonical SMILES for [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone is C[C@@H]1CCCCCN1C(=O)c1cc(C2(C)CC2)n2nc(Br)cc2n1.
What is the InChIKey of [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The InChIKey is QLZLFKCYXPXTQO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-12-6-4-3-5-9-22(12)17(24)13-10-14(18(2)7-8-18)23-16(20-13)11-15(19)21-23/h10-12H,3-9H2,1-2H3/t12-/m1/s1.
What are the key properties of [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?
[2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone has a molecular weight of 391.31 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone is sourced from PubChem (CID 134430833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).