[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C19H28N6O — CID 56709144

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCN(CC)Cc1cnc2c(C(=O)N3CC[C@H]4CC[C@@H](C3)N4)cnn2c1
InChIInChI=1S/C19H28N6O/c1-3-23(4-2)11-14-9-20-18-17(10-21-25(18)12-14)19(26)24-8-7-15-5-6-16(13-24)22-15/h9-10,12,15-16,22H,3-8,11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyOFMQGYVRUSHAGW-CVEARBPZSA-N
MW356.47 g/mol
LogP1.54
Rot. Bonds5

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 56709144) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID56709144
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCN(CC)Cc1cnc2c(C(=O)N3CC[C@H]4CC[C@@H](C3)N4)cnn2c1
InChIInChI=1S/C19H28N6O/c1-3-23(4-2)11-14-9-20-18-17(10-21-25(18)12-14)19(26)24-8-7-15-5-6-16(13-24)22-15/h9-10,12,15-16,22H,3-8,11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyOFMQGYVRUSHAGW-CVEARBPZSA-N
XLogP1.54
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 56709144) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CCN(CC)Cc1cnc2c(C(=O)N3CC[C@H]4CC[C@@H](C3)N4)cnn2c1.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is OFMQGYVRUSHAGW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N6O/c1-3-23(4-2)11-14-9-20-18-17(10-21-25(18)12-14)19(26)24-8-7-15-5-6-16(13-24)22-15/h9-10,12,15-16,22H,3-8,11,13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 56709144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).