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

C50H52F3N11O3S2 — CID 161219877

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

(7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 161219877) has the molecular formula C50H52F3N11O3S2 and a molecular weight of 976.17 g/mol. Its IUPAC name is (7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 161219877
• Molecular Formula: C50H52F3N11O3S2
• Molecular Weight: 976.17 g/mol
• Exact Mass: 975.36
• IUPAC Name: (7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCCC4)CN=C5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCCC4)CN=C5)c23)C1
• InChI: InChI=1S/C27H29F3N6OS.C23H23N5O2S/c1-35(9-6-27(28,29)30)26(37)16-4-5-19-22(12-16)38-25-23(19)24(32-15-33-25)34-20-10-17-13-31-14-18(17)11-21(20)36-7-2-3-8-36;29-23(30)13-3-4-16-19(9-13)31-22-20(16)21(25-12-26-22)27-17-7-14-10-24-11-15(14)8-18(17)28-5-1-2-6-28/h10-11,13,15-16H,2-9,12,14H2,1H3,(H,32,33,34);7-8,10,12-13H,1-6,9,11H2,(H,29,30)(H,25,26,27)/t16-;13-/m00/s1
• InChIKey: UXJDNDJJSVIPTD-HQUXEWOTSA-N
• XLogP: 9.64
• TPSA: 164.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.17
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 161219877) is (7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-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)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCCC4)CN=C5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCCC4)CN=C5)c23)C1.

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

The InChIKey is UXJDNDJJSVIPTD-HQUXEWOTSA-N. The full InChI is InChI=1S/C27H29F3N6OS.C23H23N5O2S/c1-35(9-6-27(28,29)30)26(37)16-4-5-19-22(12-16)38-25-23(19)24(32-15-33-25)34-20-10-17-13-31-14-18(17)11-21(20)36-7-2-3-8-36;29-23(30)13-3-4-16-19(9-13)31-22-20(16)21(25-12-26-22)27-17-7-14-10-24-11-15(14)8-18(17)28-5-1-2-6-28/h10-11,13,15-16H,2-9,12,14H2,1H3,(H,32,33,34);7-8,10,12-13H,1-6,9,11H2,(H,29,30)(H,25,26,27)/t16-;13-/m00/s1.

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

(7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 976.17 g/mol, XLogP of 9.64, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-methyl-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 161219877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).