(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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C42H39Cl2N11O4S2 — CID 162090944

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]-[(2R,6S)-2,6-dimethylmorpholin-4-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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 162090944) has the molecular formula C42H39Cl2N11O4S2 and a molecular weight of 896.89 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]-[(2R,6S)-2,6-dimethylmorpholin-4-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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
• PubChem CID: 162090944
• Molecular Formula: C42H39Cl2N11O4S2
• Molecular Weight: 896.89 g/mol
• Exact Mass: 895.20
• 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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5Cl)c34)C2)C[C@H](C)O1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
• InChI: InChI=1S/C24H25ClN6O2S.C18H14ClN5O2S/c1-13-9-30(10-14(2)33-13)24(32)15-3-4-17-20(7-15)34-23-21(17)22(26-12-27-23)29-19-8-16-5-6-28-31(16)11-18(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/h5-6,8,11-15H,3-4,7,9-10H2,1-2H3,(H,26,27,29);3-4,6-9H,1-2,5H2,(H,25,26)(H,20,21,23)/t13-,14+,15-;9-/m00/s1
• InChIKey: ZDPGHTQSJAVPNC-MCUHISNISA-N
• XLogP: 8.40
• TPSA: 177.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.89
LogP ≤ 5	8.40
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]-[(2R,6S)-2,6-dimethylmorpholin-4-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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 162090944) 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]-[(2R,6S)-2,6-dimethylmorpholin-4-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]-[(2R,6S)-2,6-dimethylmorpholin-4-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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5Cl)c34)C2)C[C@H](C)O1.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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?

The InChIKey is ZDPGHTQSJAVPNC-MCUHISNISA-N. The full InChI is InChI=1S/C24H25ClN6O2S.C18H14ClN5O2S/c1-13-9-30(10-14(2)33-13)24(32)15-3-4-17-20(7-15)34-23-21(17)22(26-12-27-23)29-19-8-16-5-6-28-31(16)11-18(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/h5-6,8,11-15H,3-4,7,9-10H2,1-2H3,(H,26,27,29);3-4,6-9H,1-2,5H2,(H,25,26)(H,20,21,23)/t13-,14+,15-;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]-[(2R,6S)-2,6-dimethylmorpholin-4-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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 896.89 g/mol, XLogP of 8.40, 6 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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 162090944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).