bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate

C27H34N8O3S5 — CID 158914935

About bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate

bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate (PubChem CID 158914935) has the molecular formula C27H34N8O3S5 and a molecular weight of 678.96 g/mol. Its IUPAC name is bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate
• PubChem CID: 158914935
• Molecular Formula: C27H34N8O3S5
• Molecular Weight: 678.96 g/mol
• Exact Mass: 678.14
• IUPAC Name: bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cnn3ccccc23)n1.S=S=S=S=S
• InChI: InChI=1S/C27H34N8O3.S5/c1-17(2)38-26(36)19-15-29-27(32-25(19)18-16-30-35-10-8-7-9-22(18)35)31-21-13-20(28)23(14-24(21)37-6)34(5)12-11-33(3)4;1-3-5-4-2/h7-10,13-17H,11-12,28H2,1-6H3,(H,29,31,32)
• InChIKey: JHCQBEZCPXILQI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 123.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.96
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

The IUPAC name of bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate (CID 158914935) is bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate.

What is the SMILES notation for bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

The canonical SMILES for bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cnn3ccccc23)n1.S=S=S=S=S.

What is the InChIKey of bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

The InChIKey is JHCQBEZCPXILQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3.S5/c1-17(2)38-26(36)19-15-29-27(32-25(19)18-16-30-35-10-8-7-9-22(18)35)31-21-13-20(28)23(14-24(21)37-6)34(5)12-11-33(3)4;1-3-5-4-2/h7-10,13-17H,11-12,28H2,1-6H3,(H,29,31,32);.

What are the key properties of bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate has a molecular weight of 678.96 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 158914935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).