N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

C17H23N3O2S — CID 138030131

IUPACN-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1nc(NCCC2CCC3(CCOCC3)CO2)c2sccc2n1
InChIInChI=1S/C17H23N3O2S/c1-4-17(5-8-21-9-6-17)11-22-13(1)2-7-18-16-15-14(3-10-23-15)19-12-20-16/h3,10,12-13H,1-2,4-9,11H2,(H,18,19,20)
InChIKeyKHAUOHWBNFGUKF-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.47
Rot. Bonds4

About N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 138030131) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID138030131
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1nc(NCCC2CCC3(CCOCC3)CO2)c2sccc2n1
InChIInChI=1S/C17H23N3O2S/c1-4-17(5-8-21-9-6-17)11-22-13(1)2-7-18-16-15-14(3-10-23-15)19-12-20-16/h3,10,12-13H,1-2,4-9,11H2,(H,18,19,20)
InChIKeyKHAUOHWBNFGUKF-UHFFFAOYSA-N
XLogP3.47
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 138030131) is N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine is c1nc(NCCC2CCC3(CCOCC3)CO2)c2sccc2n1.
What is the InChIKey of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is KHAUOHWBNFGUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-17(5-8-21-9-6-17)11-22-13(1)2-7-18-16-15-14(3-10-23-15)19-12-20-16/h3,10,12-13H,1-2,4-9,11H2,(H,18,19,20).
What are the key properties of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 333.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 138030131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).