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

C21H27N5O2S — CID 7174868

About 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 7174868) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

• Compound Name: 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• PubChem CID: 7174868
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• SMILES: Cc1cc(C)n(-c2nc(NC[C@H]3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1
• InChI: InChI=1S/C21H27N5O2S/c1-12-8-13(2)26(25-12)20-23-18(22-10-14-6-5-7-27-14)17-15-9-21(3,4)28-11-16(15)29-19(17)24-20/h8,14H,5-7,9-11H2,1-4H3,(H,22,23,24)/t14-/m1/s1
• InChIKey: XPTWRFXBXFWANW-CQSZACIVSA-N
• XLogP: 3.94
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 7174868) is 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-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(NC[C@H]3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1.

What is the InChIKey of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The InChIKey is XPTWRFXBXFWANW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-12-8-13(2)26(25-12)20-23-18(22-10-14-6-5-7-27-14)17-15-9-21(3,4)28-11-16(15)29-19(17)24-20/h8,14H,5-7,9-11H2,1-4H3,(H,22,23,24)/t14-/m1/s1.

What are the key properties of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-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 413.55 g/mol, XLogP of 3.94, 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-[[(2R)-oxolan-2-yl]methyl]-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 7174868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).