1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C26H28N6O3S — CID 90015406

About 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 90015406) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 90015406
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CC2(CCO2)C1)C3
• InChI: InChI=1S/C26H28N6O3S/c1-14(2)35-20-9-18-16(10-29-31-18)7-19(20)30-23-22-17-4-3-15(8-21(17)36-24(22)28-13-27-23)25(33)32-11-26(12-32)5-6-34-26/h7,9-10,13-15H,3-6,8,11-12H2,1-2H3,(H,29,31)(H,27,28,30)
• InChIKey: IWDIITHHLFHVHU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 90015406) is 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CC2(CCO2)C1)C3.

What is the InChIKey of 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is IWDIITHHLFHVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-14(2)35-20-9-18-16(10-29-31-18)7-19(20)30-23-22-17-4-3-15(8-21(17)36-24(22)28-13-27-23)25(33)32-11-26(12-32)5-6-34-26/h7,9-10,13-15H,3-6,8,11-12H2,1-2H3,(H,29,31)(H,27,28,30).

What are the key properties of 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 504.62 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 90015406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).