1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C17H25N5O2 — CID 56709167

IUPAC1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2cnn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C17H25N5O2/c1-13-9-14(2)22-17(19-13)15(10-18-22)11-20-5-4-6-21(8-7-20)16(23)12-24-3/h9-10H,4-8,11-12H2,1-3H3
InChIKeyHYVNRARQRQHGMP-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.03
Rot. Bonds4

About 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 56709167) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID56709167
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2cnn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C17H25N5O2/c1-13-9-14(2)22-17(19-13)15(10-18-22)11-20-5-4-6-21(8-7-20)16(23)12-24-3/h9-10H,4-8,11-12H2,1-3H3
InChIKeyHYVNRARQRQHGMP-UHFFFAOYSA-N
XLogP1.03
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

3-[(4-cyclohexylpiperazin-1-yl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 77083067
1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127247823
4-[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97188266
4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 72844801
1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
CID 156606937
N-[2-[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]ethyl]acetamide
CID 95230082
N-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]methanesulfonamide
CID 56720652
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441922
5,7-dimethyl-3-[[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 110106306
2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 141189662
9-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56749916
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 56709167) is 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(Cc2cnn3c(C)cc(C)nc23)CC1.
What is the InChIKey of 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is HYVNRARQRQHGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-13-9-14(2)22-17(19-13)15(10-18-22)11-20-5-4-6-21(8-7-20)16(23)12-24-3/h9-10H,4-8,11-12H2,1-3H3.
What are the key properties of 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 331.42 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 56709167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).