(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C25H27F3N6OS — CID 158905325

About (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 158905325) has the molecular formula C25H27F3N6OS and a molecular weight of 516.59 g/mol. Its IUPAC name is (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 158905325
• Molecular Formula: C25H27F3N6OS
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.19
• IUPAC Name: (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N(C)C)CN=C5)c23)C1
• InChI: InChI=1S/C25H27F3N6OS/c1-33(2)19-9-16-12-29-11-15(16)8-18(19)32-22-21-17-5-4-14(10-20(17)36-23(21)31-13-30-22)24(35)34(3)7-6-25(26,27)28/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,30,31,32)/t14-/m0/s1
• InChIKey: GQDPAWYWKPFUJB-AWEZNQCLSA-N
• XLogP: 4.95
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 158905325) is (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N(C)C)CN=C5)c23)C1.

What is the InChIKey of (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is GQDPAWYWKPFUJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F3N6OS/c1-33(2)19-9-16-12-29-11-15(16)8-18(19)32-22-21-17-5-4-14(10-20(17)36-23(21)31-13-30-22)24(35)34(3)7-6-25(26,27)28/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,30,31,32)/t14-/m0/s1.

What are the key properties of (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158905325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).