5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C22H24N6OS — CID 665690

IUPAC5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C22H24N6OS/c1-13-8-14(2)28(27-13)21-25-19(24-11-15-6-5-7-23-10-15)18-16-9-22(3,4)29-12-17(16)30-20(18)26-21/h5-8,10H,9,11-12H2,1-4H3,(H,24,25,26)
InChIKeyNKGWUOUHOGBAIS-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.35
Rot. Bonds4

About 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 665690) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID665690
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C22H24N6OS/c1-13-8-14(2)28(27-13)21-25-19(24-11-15-6-5-7-23-10-15)18-16-9-22(3,4)29-12-17(16)30-20(18)26-21/h5-8,10H,9,11-12H2,1-4H3,(H,24,25,26)
InChIKeyNKGWUOUHOGBAIS-UHFFFAOYSA-N
XLogP4.35
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 665690) is 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1.
What is the InChIKey of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is NKGWUOUHOGBAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-13-8-14(2)28(27-13)21-25-19(24-11-15-6-5-7-23-10-15)18-16-9-22(3,4)29-12-17(16)30-20(18)26-21/h5-8,10H,9,11-12H2,1-4H3,(H,24,25,26).
What are the key properties of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 420.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 665690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).