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

C56H69N13O3S2 — CID 161270178

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

(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 161270178) has the molecular formula C56H69N13O3S2 and a molecular weight of 1036.39 g/mol. Its IUPAC name is (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-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)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 161270178
• Molecular Formula: C56H69N13O3S2
• Molecular Weight: 1036.39 g/mol
• Exact Mass: 1035.51
• IUPAC Name: (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCC(N(C)C)CC4)CN=C5)c23)C1.CN(C)C1CCN(c2cc3c(cc2Nc2ncnc4sc5c(c24)CC[C@H](C(=O)O)C5)C=NC3)CC1
• InChI: InChI=1S/C30H39N7OS.C26H30N6O2S/c1-5-10-36(4)30(38)19-6-7-23-26(15-19)39-29-27(23)28(32-18-33-29)34-24-13-20-16-31-17-21(20)14-25(24)37-11-8-22(9-12-37)35(2)3;1-31(2)18-5-7-32(8-6-18)21-10-17-13-27-12-16(17)9-20(21)30-24-23-19-4-3-15(26(33)34)11-22(19)35-25(23)29-14-28-24/h13-14,16,18-19,22H,5-12,15,17H2,1-4H3,(H,32,33,34);9-10,12,14-15,18H,3-8,11,13H2,1-2H3,(H,33,34)(H,28,29,30)/t19-;15-/m00/s1
• InChIKey: VDSAHTBMKMLDKP-JLKOHUAHSA-N
• XLogP: 8.96
• TPSA: 170.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.39
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-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)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 161270178) is (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-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)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-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)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CCCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCC(N(C)C)CC4)CN=C5)c23)C1.CN(C)C1CCN(c2cc3c(cc2Nc2ncnc4sc5c(c24)CC[C@H](C(=O)O)C5)C=NC3)CC1.

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

The InChIKey is VDSAHTBMKMLDKP-JLKOHUAHSA-N. The full InChI is InChI=1S/C30H39N7OS.C26H30N6O2S/c1-5-10-36(4)30(38)19-6-7-23-26(15-19)39-29-27(23)28(32-18-33-29)34-24-13-20-16-31-17-21(20)14-25(24)37-11-8-22(9-12-37)35(2)3;1-31(2)18-5-7-32(8-6-18)21-10-17-13-27-12-16(17)9-20(21)30-24-23-19-4-3-15(26(33)34)11-22(19)35-25(23)29-14-28-24/h13-14,16,18-19,22H,5-12,15,17H2,1-4H3,(H,32,33,34);9-10,12,14-15,18H,3-8,11,13H2,1-2H3,(H,33,34)(H,28,29,30)/t19-;15-/m00/s1.

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

(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-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 1036.39 g/mol, XLogP of 8.96, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-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 161270178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).