(1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C17H23N7O2 — CID 131685859

IUPAC(1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)n1
InChIInChI=1S/C17H23N7O2/c1-23-12-20-14(22-23)15(25)24-8-4-17(5-9-24)11-13(3-10-26-17)21-16-18-6-2-7-19-16/h2,6-7,12-13H,3-5,8-11H2,1H3,(H,18,19,21)
InChIKeyLGEMAUBFZNGWPP-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.87
Rot. Bonds3

About (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131685859) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID131685859
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)n1
InChIInChI=1S/C17H23N7O2/c1-23-12-20-14(22-23)15(25)24-8-4-17(5-9-24)11-13(3-10-26-17)21-16-18-6-2-7-19-16/h2,6-7,12-13H,3-5,8-11H2,1H3,(H,18,19,21)
InChIKeyLGEMAUBFZNGWPP-UHFFFAOYSA-N
XLogP0.87
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 131685859) is (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is Cn1cnc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)n1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is LGEMAUBFZNGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-23-12-20-14(22-23)15(25)24-8-4-17(5-9-24)11-13(3-10-26-17)21-16-18-6-2-7-19-16/h2,6-7,12-13H,3-5,8-11H2,1H3,(H,18,19,21).
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 357.42 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131685859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).