3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one

C21H27N9O2 — CID 146449145

IUPAC3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(CCN4CCOCC4)c3)c2n1
InChIInChI=1S/C21H27N9O2/c1-27-13-15-2-3-17(20(27)31)30(15)21-22-11-16-19(24-21)18(26-25-16)14-10-23-29(12-14)5-4-28-6-8-32-9-7-28/h10-12,15,17H,2-9,13H2,1H3,(H,25,26)
InChIKeyLSRBAFLNXOUPIC-UHFFFAOYSA-N
MW437.51 g/mol
LogP0.36
Rot. Bonds5

About 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one

3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 146449145) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID146449145
Molecular FormulaC21H27N9O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(CCN4CCOCC4)c3)c2n1
InChIInChI=1S/C21H27N9O2/c1-27-13-15-2-3-17(20(27)31)30(15)21-22-11-16-19(24-21)18(26-25-16)14-10-23-29(12-14)5-4-28-6-8-32-9-7-28/h10-12,15,17H,2-9,13H2,1H3,(H,25,26)
InChIKeyLSRBAFLNXOUPIC-UHFFFAOYSA-N
XLogP0.36
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one (CID 146449145) is 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one is CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(CCN4CCOCC4)c3)c2n1.
What is the InChIKey of 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is LSRBAFLNXOUPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O2/c1-27-13-15-2-3-17(20(27)31)30(15)21-22-11-16-19(24-21)18(26-25-16)14-10-23-29(12-14)5-4-28-6-8-32-9-7-28/h10-12,15,17H,2-9,13H2,1H3,(H,25,26).
What are the key properties of 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one?
3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 437.51 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 146449145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).