(5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane

C12H15N5O — CID 97010540

IUPAC(5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane
SMILESc1nc(N2CC[C@]3(CCOC3)C2)c2cn[nH]c2n1
InChIInChI=1S/C12H15N5O/c1-3-17(6-12(1)2-4-18-7-12)11-9-5-15-16-10(9)13-8-14-11/h5,8H,1-4,6-7H2,(H,13,14,15,16)/t12-/m0/s1
InChIKeyJIQFTGIRYZZRHC-LBPRGKRZSA-N
MW245.29 g/mol
LogP0.97
Rot. Bonds1

About (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane

(5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane (PubChem CID 97010540) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane
PubChem CID97010540
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name(5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane
SMILESc1nc(N2CC[C@]3(CCOC3)C2)c2cn[nH]c2n1
InChIInChI=1S/C12H15N5O/c1-3-17(6-12(1)2-4-18-7-12)11-9-5-15-16-10(9)13-8-14-11/h5,8H,1-4,6-7H2,(H,13,14,15,16)/t12-/m0/s1
InChIKeyJIQFTGIRYZZRHC-LBPRGKRZSA-N
XLogP0.97
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane (CID 97010540) is (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane is c1nc(N2CC[C@]3(CCOC3)C2)c2cn[nH]c2n1.
What is the InChIKey of (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane?
The InChIKey is JIQFTGIRYZZRHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N5O/c1-3-17(6-12(1)2-4-18-7-12)11-9-5-15-16-10(9)13-8-14-11/h5,8H,1-4,6-7H2,(H,13,14,15,16)/t12-/m0/s1.
What are the key properties of (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane?
(5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane has a molecular weight of 245.29 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97010540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).