N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C58H60Cl4N14O4S2 — CID 123601368

About N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 123601368) has the molecular formula C58H60Cl4N14O4S2 and a molecular weight of 1223.16 g/mol. Its IUPAC name is N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 123601368
• Molecular Formula: C58H60Cl4N14O4S2
• Molecular Weight: 1223.16 g/mol
• Exact Mass: 1220.31
• IUPAC Name: N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5cc(Cl)ccc5Cl)nc34)c(NC3CCOC(CN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Sc8cc(Cl)cc(Cl)c8)nc67)c(NC6CCOCC6)c5)CC4)C3)c2)CC1
• InChI: InChI=1S/C58H60Cl4N14O4S2/c1-73-15-19-75(20-16-73)39-3-6-44(58(78)68-56-54-47(70-72-56)9-11-52(66-54)82-50-29-34(59)2-7-45(50)62)49(32-39)64-38-14-25-80-41(30-38)33-74-17-21-76(22-18-74)40-4-5-43(48(31-40)63-37-12-23-79-24-13-37)57(77)67-55-53-46(69-71-55)8-10-51(65-53)81-42-27-35(60)26-36(61)28-42/h2-11,26-29,31-32,37-38,41,63-64H,12-25,30,33H2,1H3,(H2,67,69,71,77)(H2,68,70,72,78)
• InChIKey: VRSSRLIFEXDGPW-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 196.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.16
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 123601368) is N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5cc(Cl)ccc5Cl)nc34)c(NC3CCOC(CN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Sc8cc(Cl)cc(Cl)c8)nc67)c(NC6CCOCC6)c5)CC4)C3)c2)CC1.

What is the InChIKey of N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is VRSSRLIFEXDGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60Cl4N14O4S2/c1-73-15-19-75(20-16-73)39-3-6-44(58(78)68-56-54-47(70-72-56)9-11-52(66-54)82-50-29-34(59)2-7-45(50)62)49(32-39)64-38-14-25-80-41(30-38)33-74-17-21-76(22-18-74)40-4-5-43(48(31-40)63-37-12-23-79-24-13-37)57(77)67-55-53-46(69-71-55)8-10-51(65-53)81-42-27-35(60)26-36(61)28-42/h2-11,26-29,31-32,37-38,41,63-64H,12-25,30,33H2,1H3,(H2,67,69,71,77)(H2,68,70,72,78).

What are the key properties of N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 1223.16 g/mol, XLogP of 11.77, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-[4-[[4-[2-[[5-(2,5-dichlorophenyl)sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]oxan-2-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 123601368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).