[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C25H29N7O2S — CID 118096401

About [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118096401) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 118096401
• Molecular Formula: C25H29N7O2S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.21
• IUPAC Name: [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC(N(C)C)C1)C3
• InChI: InChI=1S/C25H29N7O2S/c1-4-34-20-9-18-15(10-28-30-18)7-19(20)29-23-22-17-6-5-14(8-21(17)35-24(22)27-13-26-23)25(33)32-11-16(12-32)31(2)3/h7,9-10,13-14,16H,4-6,8,11-12H2,1-3H3,(H,28,30)(H,26,27,29)/t14-/m0/s1
• InChIKey: ZNJTYFXVNUSDDL-AWEZNQCLSA-N
• XLogP: 3.59
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118096401) is [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-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 [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC(N(C)C)C1)C3.

What is the InChIKey of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is ZNJTYFXVNUSDDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-4-34-20-9-18-15(10-28-30-18)7-19(20)29-23-22-17-6-5-14(8-21(17)35-24(22)27-13-26-23)25(33)32-11-16(12-32)31(2)3/h7,9-10,13-14,16H,4-6,8,11-12H2,1-3H3,(H,28,30)(H,26,27,29)/t14-/m0/s1.

What are the key properties of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 491.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118096401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).