(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C42H40Cl2N12O3S2 — CID 158721599

About (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 158721599) has the molecular formula C42H40Cl2N12O3S2 and a molecular weight of 895.90 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 158721599
• Molecular Formula: C42H40Cl2N12O3S2
• Molecular Weight: 895.90 g/mol
• Exact Mass: 894.22
• IUPAC Name: (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• SMILES: CN(C)[C@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5Cl)c34)C2)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
• InChI: InChI=1S/C24H26ClN7OS.C18H14ClN5O2S/c1-30(2)16-6-8-31(11-16)24(33)14-3-4-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-5-7-28-32(15)12-18(19)25;19-12-7-24-10(3-4-22-24)6-13(12)23-16-15-11-2-1-9(18(25)26)5-14(11)27-17(15)21-8-20-16/h5,7,10,12-14,16H,3-4,6,8-9,11H2,1-2H3,(H,26,27,29);3-4,6-9H,1-2,5H2,(H,25,26)(H,20,21,23)/t14-,16-;9-/m00/s1
• InChIKey: IJZHLMLQPDSDEE-WPPKWQKESA-N
• XLogP: 7.93
• TPSA: 171.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.90
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 158721599) is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5Cl)c34)C2)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.

What is the InChIKey of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is IJZHLMLQPDSDEE-WPPKWQKESA-N. The full InChI is InChI=1S/C24H26ClN7OS.C18H14ClN5O2S/c1-30(2)16-6-8-31(11-16)24(33)14-3-4-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-5-7-28-32(15)12-18(19)25;19-12-7-24-10(3-4-22-24)6-13(12)23-16-15-11-2-1-9(18(25)26)5-14(11)27-17(15)21-8-20-16/h5,7,10,12-14,16H,3-4,6,8-9,11H2,1-2H3,(H,26,27,29);3-4,6-9H,1-2,5H2,(H,25,26)(H,20,21,23)/t14-,16-;9-/m00/s1.

What are the key properties of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 895.90 g/mol, XLogP of 7.93, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 158721599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).