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;2-methylpropane

C32H45N5O2S — CID 144742614

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;2-methylpropane

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;2-methylpropane (PubChem CID 144742614) has the molecular formula C32H45N5O2S and a molecular weight of 563.81 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;2-methylpropane.

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;2-methylpropane
• PubChem CID: 144742614
• Molecular Formula: C32H45N5O2S
• Molecular Weight: 563.81 g/mol
• Exact Mass: 563.33
• 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;2-methylpropane
• SMILES: C=CC(=O)Nc1ccc(CCSc2nc(N3CC(C)NC(C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1.CC(C)C
• InChI: InChI=1S/C28H35N5O2S.C4H10/c1-6-25(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;1-4(2)3/h6-10,18-19,30H,1,11-13,15-17H2,2-5H3,(H,31,34);4H,1-3H3
• InChIKey: VLBYXSZXCCXIMK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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;2-methylpropane?

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;2-methylpropane (CID 144742614) 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;2-methylpropane.

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;2-methylpropane?

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;2-methylpropane is C=CC(=O)Nc1ccc(CCSc2nc(N3CC(C)NC(C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1.CC(C)C.

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;2-methylpropane?

The InChIKey is VLBYXSZXCCXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S.C4H10/c1-6-25(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;1-4(2)3/h6-10,18-19,30H,1,11-13,15-17H2,2-5H3,(H,31,34);4H,1-3H3.

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;2-methylpropane?

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;2-methylpropane has a molecular weight of 563.81 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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;2-methylpropane is sourced from PubChem (CID 144742614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).