4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide

C28H35FN8O — CID 155709282

About 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide

4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide (PubChem CID 155709282) has the molecular formula C28H35FN8O and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
• PubChem CID: 155709282
• Molecular Formula: C28H35FN8O
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.29
• IUPAC Name: 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
• SMILES: C=N/C(Nc1nc(Nc2ccc3c(c2)CCNC3(C)C)ncc1C(=O)NCC)=C(F)\C=C/CC(C)(C)C#N
• InChI: InChI=1S/C28H35FN8O/c1-7-32-25(38)20-16-33-26(35-19-10-11-21-18(15-19)12-14-34-28(21,4)5)37-23(20)36-24(31-6)22(29)9-8-13-27(2,3)17-30/h8-11,15-16,34H,6-7,12-14H2,1-5H3,(H,32,38)(H2,33,35,36,37)/b9-8-,24-22-
• InChIKey: GICWZMOAGIYOEQ-JFJXQQFKSA-N
• XLogP: 5.10
• TPSA: 127.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide (CID 155709282) is 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide is C=N/C(Nc1nc(Nc2ccc3c(c2)CCNC3(C)C)ncc1C(=O)NCC)=C(F)\C=C/CC(C)(C)C#N.

What is the InChIKey of 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?

The InChIKey is GICWZMOAGIYOEQ-JFJXQQFKSA-N. The full InChI is InChI=1S/C28H35FN8O/c1-7-32-25(38)20-16-33-26(35-19-10-11-21-18(15-19)12-14-34-28(21,4)5)37-23(20)36-24(31-6)22(29)9-8-13-27(2,3)17-30/h8-11,15-16,34H,6-7,12-14H2,1-5H3,(H,32,38)(H2,33,35,36,37)/b9-8-,24-22-.

What are the key properties of 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?

4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 155709282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).