(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

C43H39F2N9O4S2 — CID 157123933

About (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 157123933) has the molecular formula C43H39F2N9O4S2 and a molecular weight of 847.97 g/mol. Its IUPAC name is (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

• Compound Name: (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
• PubChem CID: 157123933
• Molecular Formula: C43H39F2N9O4S2
• Molecular Weight: 847.97 g/mol
• Exact Mass: 847.25
• IUPAC Name: (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
• SMILES: C[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4F)CN=C5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4F)CN=C5)c23)C1
• InChI: InChI=1S/C24H24FN5O2S.C19H15FN4O2S/c1-13-11-32-5-4-30(13)24(31)14-2-3-17-20(8-14)33-23-21(17)22(27-12-28-23)29-19-7-16-10-26-9-15(16)6-18(19)25;20-13-3-10-6-21-7-11(10)4-14(13)24-17-16-12-2-1-9(19(25)26)5-15(12)27-18(16)23-8-22-17/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,27,28,29);3-4,7-9H,1-2,5-6H2,(H,25,26)(H,22,23,24)/t13-,14+;9-/m10/s1
• InChIKey: AIHKTSHNWIQHCT-CNPPSKNESA-N
• XLogP: 7.55
• TPSA: 167.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.97
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The IUPAC name of (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 157123933) is (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

What is the SMILES notation for (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The canonical SMILES for (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is C[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4F)CN=C5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4F)CN=C5)c23)C1.

What is the InChIKey of (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The InChIKey is AIHKTSHNWIQHCT-CNPPSKNESA-N. The full InChI is InChI=1S/C24H24FN5O2S.C19H15FN4O2S/c1-13-11-32-5-4-30(13)24(31)14-2-3-17-20(8-14)33-23-21(17)22(27-12-28-23)29-19-7-16-10-26-9-15(16)6-18(19)25;20-13-3-10-6-21-7-11(10)4-14(13)24-17-16-12-2-1-9(19(25)26)5-15(12)27-18(16)23-8-22-17/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,27,28,29);3-4,7-9H,1-2,5-6H2,(H,25,26)(H,22,23,24)/t13-,14+;9-/m10/s1.

What are the key properties of (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 847.97 g/mol, XLogP of 7.55, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 157123933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).