N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide

C26H29ClN8O4S3 — CID 176899764

About N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide

N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide (PubChem CID 176899764) has the molecular formula C26H29ClN8O4S3 and a molecular weight of 649.22 g/mol. Its IUPAC name is N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide
• PubChem CID: 176899764
• Molecular Formula: C26H29ClN8O4S3
• Molecular Weight: 649.22 g/mol
• Exact Mass: 648.12
• IUPAC Name: N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide
• SMILES: COc1cc(Sc2nnc(NC(=O)CN(C)C)s2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C26H29ClN8O4S3/c1-15(2)42(37,38)21-9-7-6-8-19(21)29-23-17(27)13-28-24(32-23)30-18-11-10-16(12-20(18)39-5)40-26-34-33-25(41-26)31-22(36)14-35(3)4/h6-13,15H,14H2,1-5H3,(H,31,33,36)(H2,28,29,30,32)
• InChIKey: GXKFIWNUHIYCNF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.22
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide (CID 176899764) is N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide is COc1cc(Sc2nnc(NC(=O)CN(C)C)s2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide?

The InChIKey is GXKFIWNUHIYCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O4S3/c1-15(2)42(37,38)21-9-7-6-8-19(21)29-23-17(27)13-28-24(32-23)30-18-11-10-16(12-20(18)39-5)40-26-34-33-25(41-26)31-22(36)14-35(3)4/h6-13,15H,14H2,1-5H3,(H,31,33,36)(H2,28,29,30,32).

What are the key properties of N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide?

N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide has a molecular weight of 649.22 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 176899764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).