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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C80H96F2N12O6S3 — CID 157490852

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 157490852) has the molecular formula C80H96F2N12O6S3 and a molecular weight of 1455.92 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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 157490852
• Molecular Formula: C80H96F2N12O6S3
• Molecular Weight: 1455.92 g/mol
• Exact Mass: 1454.67
• 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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: C=CC(=O)N1C(C)CN(c2nc(SCCc3ccc(F)cc3)c(C#N)c3c2COC(C)(C)C3)CC1C.C=CC(=O)Nc1ccc(CCSc2nc(N3CC(C)NC(C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1.CC(C)C1Cc2c(C#N)c(SCCc3ccc(F)cc3)nc(N3CCOCC3)c2CO1
• InChI: InChI=1S/C28H33FN4O2S.C28H35N5O2S.C24H28FN3O2S/c1-6-25(34)33-18(2)15-32(16-19(33)3)26-24-17-35-28(4,5)13-22(24)23(14-30)27(31-26)36-12-11-20-7-9-21(29)10-8-20;1-6-25(34)31-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)35-17-24(22)26(32-27)33-15-18(2)30-19(3)16-33;1-16(2)22-13-19-20(14-26)24(31-12-7-17-3-5-18(25)6-4-17)27-23(21(19)15-30-22)28-8-10-29-11-9-28/h6-10,18-19H,1,11-13,15-17H2,2-5H3;6-10,18-19,30H,1,11-13,15-17H2,2-5H3,(H,31,34);3-6,16,22H,7-13,15H2,1-2H3
• InChIKey: BXGGZKSZPAJZLA-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 218.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.92
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 157490852) 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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is C=CC(=O)N1C(C)CN(c2nc(SCCc3ccc(F)cc3)c(C#N)c3c2COC(C)(C)C3)CC1C.C=CC(=O)Nc1ccc(CCSc2nc(N3CC(C)NC(C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1.CC(C)C1Cc2c(C#N)c(SCCc3ccc(F)cc3)nc(N3CCOCC3)c2CO1.

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is BXGGZKSZPAJZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2S.C28H35N5O2S.C24H28FN3O2S/c1-6-25(34)33-18(2)15-32(16-19(33)3)26-24-17-35-28(4,5)13-22(24)23(14-30)27(31-26)36-12-11-20-7-9-21(29)10-8-20;1-6-25(34)31-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)35-17-24(22)26(32-27)33-15-18(2)30-19(3)16-33;1-16(2)22-13-19-20(14-26)24(31-12-7-17-3-5-18(25)6-4-17)27-23(21(19)15-30-22)28-8-10-29-11-9-28/h6-10,18-19H,1,11-13,15-17H2,2-5H3;6-10,18-19,30H,1,11-13,15-17H2,2-5H3,(H,31,34);3-6,16,22H,7-13,15H2,1-2H3.

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?

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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 1455.92 g/mol, XLogP of 13.70, 19 rotatable bonds, 2 hydrogen bond donors, and 19 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]prop-2-enamide;8-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-[2-(4-fluorophenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;6-[2-(4-fluorophenyl)ethylsulfanyl]-8-morpholin-4-yl-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 157490852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).