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

C31H40N8O2S — CID 118096282

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

[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118096282) has the molecular formula C31H40N8O2S and a molecular weight of 588.78 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 118096282
• Molecular Formula: C31H40N8O2S
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.30
• IUPAC Name: [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: CN(C)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6cn[nH]c6cc5OCCN5CCCC5)c34)C2)CC1
• InChI: InChI=1S/C31H40N8O2S/c1-37(2)22-7-11-39(12-8-22)31(40)20-5-6-23-27(16-20)42-30-28(23)29(32-19-33-30)35-25-15-21-18-34-36-24(21)17-26(25)41-14-13-38-9-3-4-10-38/h15,17-20,22H,3-14,16H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1
• InChIKey: LLAGPBQKQYAJJU-FQEVSTJZSA-N
• XLogP: 4.44
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118096282) is [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-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 [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CN(C)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6cn[nH]c6cc5OCCN5CCCC5)c34)C2)CC1.

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

The InChIKey is LLAGPBQKQYAJJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H40N8O2S/c1-37(2)22-7-11-39(12-8-22)31(40)20-5-6-23-27(16-20)42-30-28(23)29(32-19-33-30)35-25-15-21-18-34-36-24(21)17-26(25)41-14-13-38-9-3-4-10-38/h15,17-20,22H,3-14,16H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1.

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

[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 588.78 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118096282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).