(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C25H30ClN7O2S — CID 121414400

About (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414400) has the molecular formula C25H30ClN7O2S and a molecular weight of 528.08 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 121414400
• Molecular Formula: C25H30ClN7O2S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.19
• IUPAC Name: (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CN(C)CCCN(CCO)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
• InChI: InChI=1S/C25H30ClN7O2S/c1-31(2)8-3-9-32(10-11-34)25(35)16-4-5-18-21(12-16)36-24-22(18)23(27-15-28-24)30-20-13-17-6-7-29-33(17)14-19(20)26/h6-7,13-16,34H,3-5,8-12H2,1-2H3,(H,27,28,30)/t16-/m0/s1
• InChIKey: XNECROIOBIZNTN-INIZCTEOSA-N
• XLogP: 3.61
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414400) is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)CCCN(CCO)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]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is XNECROIOBIZNTN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30ClN7O2S/c1-31(2)8-3-9-32(10-11-34)25(35)16-4-5-18-21(12-16)36-24-22(18)23(27-15-28-24)30-20-13-17-6-7-29-33(17)14-19(20)26/h6-7,13-16,34H,3-5,8-12H2,1-2H3,(H,27,28,30)/t16-/m0/s1.

What are the key properties of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 528.08 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[3-(dimethylamino)propyl]-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).