[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C18H26N6O — CID 56717159

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCN(CC)Cc1cnc2c(C(=O)N3CC[C@H]4CNC[C@H]43)cnn2c1
InChIInChI=1S/C18H26N6O/c1-3-22(4-2)11-13-7-20-17-15(9-21-24(17)12-13)18(25)23-6-5-14-8-19-10-16(14)23/h7,9,12,14,16,19H,3-6,8,10-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyVTFYCJNRJMHZPE-GOEBONIOSA-N
MW342.45 g/mol
LogP1.00
Rot. Bonds5

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 56717159) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID56717159
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCN(CC)Cc1cnc2c(C(=O)N3CC[C@H]4CNC[C@H]43)cnn2c1
InChIInChI=1S/C18H26N6O/c1-3-22(4-2)11-13-7-20-17-15(9-21-24(17)12-13)18(25)23-6-5-14-8-19-10-16(14)23/h7,9,12,14,16,19H,3-6,8,10-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyVTFYCJNRJMHZPE-GOEBONIOSA-N
XLogP1.00
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 56717159) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CCN(CC)Cc1cnc2c(C(=O)N3CC[C@H]4CNC[C@H]43)cnn2c1.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is VTFYCJNRJMHZPE-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-22(4-2)11-13-7-20-17-15(9-21-24(17)12-13)18(25)23-6-5-14-8-19-10-16(14)23/h7,9,12,14,16,19H,3-6,8,10-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 342.45 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 56717159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).