1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone

C22H24N4O3S — CID 3244926

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N(C)c3ccccc3)c12
InChIInChI=1S/C22H24N4O3S/c1-15-17-19(25(2)16-6-4-3-5-7-16)23-14-24-20(17)30-18(15)21(27)26-10-8-22(9-11-26)28-12-13-29-22/h3-7,14H,8-13H2,1-2H3
InChIKeyVGZCKFBEIVMSCP-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.75
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 3244926) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID3244926
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N(C)c3ccccc3)c12
InChIInChI=1S/C22H24N4O3S/c1-15-17-19(25(2)16-6-4-3-5-7-16)23-14-24-20(17)30-18(15)21(27)26-10-8-22(9-11-26)28-12-13-29-22/h3-7,14H,8-13H2,1-2H3
InChIKeyVGZCKFBEIVMSCP-UHFFFAOYSA-N
XLogP3.75
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone (CID 3244926) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N(C)c3ccccc3)c12.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is VGZCKFBEIVMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-17-19(25(2)16-6-4-3-5-7-16)23-14-24-20(17)30-18(15)21(27)26-10-8-22(9-11-26)28-12-13-29-22/h3-7,14H,8-13H2,1-2H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 424.53 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 3244926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).