2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C13H16N6O — CID 140844584

IUPAC2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(N2C[C@@H]3CC[C@@H]2CN3)nn2cccnc12
InChIInChI=1S/C13H16N6O/c14-11(20)10-12-15-4-1-5-19(12)17-13(10)18-7-8-2-3-9(18)6-16-8/h1,4-5,8-9,16H,2-3,6-7H2,(H2,14,20)/t8-,9+/m0/s1
InChIKeyAVQWVDUMZVXHDR-DTWKUNHWSA-N
MW272.31 g/mol
LogP-0.23
Rot. Bonds2

About 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140844584) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140844584
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(N2C[C@@H]3CC[C@@H]2CN3)nn2cccnc12
InChIInChI=1S/C13H16N6O/c14-11(20)10-12-15-4-1-5-19(12)17-13(10)18-7-8-2-3-9(18)6-16-8/h1,4-5,8-9,16H,2-3,6-7H2,(H2,14,20)/t8-,9+/m0/s1
InChIKeyAVQWVDUMZVXHDR-DTWKUNHWSA-N
XLogP-0.23
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140844584) is 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(N2C[C@@H]3CC[C@@H]2CN3)nn2cccnc12.
What is the InChIKey of 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AVQWVDUMZVXHDR-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16N6O/c14-11(20)10-12-15-4-1-5-19(12)17-13(10)18-7-8-2-3-9(18)6-16-8/h1,4-5,8-9,16H,2-3,6-7H2,(H2,14,20)/t8-,9+/m0/s1.
What are the key properties of 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 272.31 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140844584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).