N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide

C52H61FN8O4S2 — CID 144742583

About N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide

N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide (PubChem CID 144742583) has the molecular formula C52H61FN8O4S2 and a molecular weight of 945.24 g/mol. Its IUPAC name is N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide
• PubChem CID: 144742583
• Molecular Formula: C52H61FN8O4S2
• Molecular Weight: 945.24 g/mol
• Exact Mass: 944.42
• IUPAC Name: N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide
• SMILES: CC1CN(c2nc(SCCc3ccc(NC(=O)C=CCC(C)C4Cc5c(C#N)c(SCCc6ccc(F)cc6)nc(N6CCOCC6)c5CO4)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)N1
• InChI: InChI=1S/C52H61FN8O4S2/c1-33(46-25-40-42(27-54)50(66-23-17-36-9-13-38(53)14-10-36)58-48(44(40)31-64-46)60-19-21-63-22-20-60)7-6-8-47(62)57-39-15-11-37(12-16-39)18-24-67-51-43(28-55)41-26-52(4,5)65-32-45(41)49(59-51)61-29-34(2)56-35(3)30-61/h6,8-16,33-35,46,56H,7,17-26,29-32H2,1-5H3,(H,57,62)
• InChIKey: BCQMKISJSUMMGX-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 148.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.24
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide?

The IUPAC name of N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide (CID 144742583) is N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide.

What is the SMILES notation for N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide?

The canonical SMILES for N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide is CC1CN(c2nc(SCCc3ccc(NC(=O)C=CCC(C)C4Cc5c(C#N)c(SCCc6ccc(F)cc6)nc(N6CCOCC6)c5CO4)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)N1.

What is the InChIKey of N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide?

The InChIKey is BCQMKISJSUMMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61FN8O4S2/c1-33(46-25-40-42(27-54)50(66-23-17-36-9-13-38(53)14-10-36)58-48(44(40)31-64-46)60-19-21-63-22-20-60)7-6-8-47(62)57-39-15-11-37(12-16-39)18-24-67-51-43(28-55)41-26-52(4,5)65-32-45(41)49(59-51)61-29-34(2)56-35(3)30-61/h6,8-16,33-35,46,56H,7,17-26,29-32H2,1-5H3,(H,57,62).

What are the key properties of N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide?

N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide has a molecular weight of 945.24 g/mol, XLogP of 8.57, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-cyano-8-(3,5-dimethylpiperazin-1-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]-5-[5-cyano-6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-3-yl]hex-2-enamide is sourced from PubChem (CID 144742583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).