[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone

C21H29N5O — CID 70778454

IUPAC[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)cc2n1
InChIInChI=1S/C21H29N5O/c1-14-8-15(2)26-20(22-14)9-19(23-26)21(27)25-12-17-6-7-18(13-25)24(11-17)10-16-4-3-5-16/h8-9,16-18H,3-7,10-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyMTOLFEFOYQEWQQ-QZTJIDSGSA-N
MW367.50 g/mol
LogP2.68
Rot. Bonds3

About [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 70778454) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID70778454
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)cc2n1
InChIInChI=1S/C21H29N5O/c1-14-8-15(2)26-20(22-14)9-19(23-26)21(27)25-12-17-6-7-18(13-25)24(11-17)10-16-4-3-5-16/h8-9,16-18H,3-7,10-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyMTOLFEFOYQEWQQ-QZTJIDSGSA-N
XLogP2.68
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone with MolForge

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Related Compounds

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
CID 70758888
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70714039
[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 133114377
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 70739059
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 72863040
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,4-difluorophenyl)methanone
CID 72898811
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 133131911
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133110292
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125000271
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 133127344
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methylsulfonylphenyl)methanone
CID 72879576
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 70709635

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone (CID 70778454) is [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone is Cc1cc(C)n2nc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)cc2n1.
What is the InChIKey of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is MTOLFEFOYQEWQQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N5O/c1-14-8-15(2)26-20(22-14)9-19(23-26)21(27)25-12-17-6-7-18(13-25)24(11-17)10-16-4-3-5-16/h8-9,16-18H,3-7,10-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 367.50 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 70778454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).