(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C46H48F3N11O3S2 — CID 158905324

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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 158905324) has the molecular formula C46H48F3N11O3S2 and a molecular weight of 924.09 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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 158905324
• Molecular Formula: C46H48F3N11O3S2
• Molecular Weight: 924.09 g/mol
• Exact Mass: 923.33
• 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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CN(C)c1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2.CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N(C)C)CN=C5)c23)C1
• InChI: InChI=1S/C25H27F3N6OS.C21H21N5O2S/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;1-26(2)16-6-13-9-22-8-12(13)5-15(16)25-19-18-14-4-3-11(21(27)28)7-17(14)29-20(18)24-10-23-19/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,30,31,32);5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28)(H,23,24,25)/t14-;11-/m00/s1
• InChIKey: JFYWZWDTILPZIQ-YLLOQBOYSA-N
• XLogP: 8.57
• TPSA: 164.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.09
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 158905324) 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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CN(C)c1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2.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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is JFYWZWDTILPZIQ-YLLOQBOYSA-N. The full InChI is InChI=1S/C25H27F3N6OS.C21H21N5O2S/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;1-26(2)16-6-13-9-22-8-12(13)5-15(16)25-19-18-14-4-3-11(21(27)28)7-17(14)29-20(18)24-10-23-19/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,30,31,32);5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28)(H,23,24,25)/t14-;11-/m00/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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 924.09 g/mol, XLogP of 8.57, 10 rotatable bonds, 3 hydrogen bond donors, and 14 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;(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158905324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).