N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide

C16H22N6O3S — CID 166285514

IUPACN-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
SMILESCC(=O)N=S1(=O)CCC2(CC1)CN(c1ccn3nc(N)cc3n1)CCO2
InChIInChI=1S/C16H22N6O3S/c1-12(23)20-26(24)8-3-16(4-9-26)11-21(6-7-25-16)14-2-5-22-15(18-14)10-13(17)19-22/h2,5,10H,3-4,6-9,11H2,1H3,(H2,17,19)
InChIKeyPHPLZFFRHRXXPV-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.70
Rot. Bonds1

About N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide

N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide (PubChem CID 166285514) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide.

Molecular Properties

Compound NameN-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
PubChem CID166285514
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC NameN-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
SMILESCC(=O)N=S1(=O)CCC2(CC1)CN(c1ccn3nc(N)cc3n1)CCO2
InChIInChI=1S/C16H22N6O3S/c1-12(23)20-26(24)8-3-16(4-9-26)11-21(6-7-25-16)14-2-5-22-15(18-14)10-13(17)19-22/h2,5,10H,3-4,6-9,11H2,1H3,(H2,17,19)
InChIKeyPHPLZFFRHRXXPV-UHFFFAOYSA-N
XLogP0.70
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The IUPAC name of N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide (CID 166285514) is N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide.
What is the SMILES notation for N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The canonical SMILES for N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide is CC(=O)N=S1(=O)CCC2(CC1)CN(c1ccn3nc(N)cc3n1)CCO2.
What is the InChIKey of N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The InChIKey is PHPLZFFRHRXXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-12(23)20-26(24)8-3-16(4-9-26)11-21(6-7-25-16)14-2-5-22-15(18-14)10-13(17)19-22/h2,5,10H,3-4,6-9,11H2,1H3,(H2,17,19).
What are the key properties of N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide has a molecular weight of 378.46 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide is sourced from PubChem (CID 166285514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).