2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one

C16H23N5O — CID 134797917

IUPAC2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C16H23N5O/c1-16(2,3)15(22)20-10-4-9-19(11-12-20)14-6-7-17-13-5-8-18-21(13)14/h5-8H,4,9-12H2,1-3H3
InChIKeyRFCFBRYOEIHVAI-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.81
Rot. Bonds1

About 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one

2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 134797917) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID134797917
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C16H23N5O/c1-16(2,3)15(22)20-10-4-9-19(11-12-20)14-6-7-17-13-5-8-18-21(13)14/h5-8H,4,9-12H2,1-3H3
InChIKeyRFCFBRYOEIHVAI-UHFFFAOYSA-N
XLogP1.81
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one (CID 134797917) is 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one is CC(C)(C)C(=O)N1CCCN(c2ccnc3ccnn23)CC1.
What is the InChIKey of 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is RFCFBRYOEIHVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-16(2,3)15(22)20-10-4-9-19(11-12-20)14-6-7-17-13-5-8-18-21(13)14/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one?
2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 301.39 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 134797917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).