4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride

C15H23Cl2N5O — CID 154921209

IUPAC4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride
SMILESCc1nc(N2CCOC3(CCNCC3)C2)c2[nH]ccc2n1.Cl.Cl
InChIInChI=1S/C15H21N5O.2ClH/c1-11-18-12-2-5-17-13(12)14(19-11)20-8-9-21-15(10-20)3-6-16-7-4-15;;/h2,5,16-17H,3-4,6-10H2,1H3;2*1H
InChIKeyCXPHPCLAXPBJTP-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.07
Rot. Bonds1

About 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride

4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride (PubChem CID 154921209) has the molecular formula C15H23Cl2N5O and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride.

Molecular Properties

Compound Name4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride
PubChem CID154921209
Molecular FormulaC15H23Cl2N5O
Molecular Weight360.29 g/mol
Exact Mass359.13
IUPAC Name4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride
SMILESCc1nc(N2CCOC3(CCNCC3)C2)c2[nH]ccc2n1.Cl.Cl
InChIInChI=1S/C15H21N5O.2ClH/c1-11-18-12-2-5-17-13(12)14(19-11)20-8-9-21-15(10-20)3-6-16-7-4-15;;/h2,5,16-17H,3-4,6-10H2,1H3;2*1H
InChIKeyCXPHPCLAXPBJTP-UHFFFAOYSA-N
XLogP2.07
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride?
The IUPAC name of 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride (CID 154921209) is 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride.
What is the SMILES notation for 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride?
The canonical SMILES for 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride is Cc1nc(N2CCOC3(CCNCC3)C2)c2[nH]ccc2n1.Cl.Cl.
What is the InChIKey of 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride?
The InChIKey is CXPHPCLAXPBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.2ClH/c1-11-18-12-2-5-17-13(12)14(19-11)20-8-9-21-15(10-20)3-6-16-7-4-15;;/h2,5,16-17H,3-4,6-10H2,1H3;2*1H.
What are the key properties of 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride?
4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride has a molecular weight of 360.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride is sourced from PubChem (CID 154921209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).