6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C32H37Cl2FN10 — CID 170924789

About 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 170924789) has the molecular formula C32H37Cl2FN10 and a molecular weight of 651.62 g/mol. Its IUPAC name is 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 170924789
• Molecular Formula: C32H37Cl2FN10
• Molecular Weight: 651.62 g/mol
• Exact Mass: 650.26
• IUPAC Name: 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: Cn1cnc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)/C(=C/NC2CCN(C(C)(C)C)CC2)NN)c1
• InChI: InChI=1S/C32H37Cl2FN10/c1-32(2,3)45-9-7-20(8-10-45)38-16-27(43-37)31(28-17-44(4)18-40-28)42-22-11-23-29(41-21-5-6-26(35)24(33)12-21)19(14-36)15-39-30(23)25(34)13-22/h5-6,11-13,15-18,20,31,38,42-43H,7-10,37H2,1-4H3,(H,39,41)/b27-16-/t31-/m1/s1
• InChIKey: IYHAEYZSRIFXNO-UYPUFUIXSA-N
• XLogP: 6.34
• TPSA: 131.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 170924789) is 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is Cn1cnc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)/C(=C/NC2CCN(C(C)(C)C)CC2)NN)c1.

What is the InChIKey of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is IYHAEYZSRIFXNO-UYPUFUIXSA-N. The full InChI is InChI=1S/C32H37Cl2FN10/c1-32(2,3)45-9-7-20(8-10-45)38-16-27(43-37)31(28-17-44(4)18-40-28)42-22-11-23-29(41-21-5-6-26(35)24(33)12-21)19(14-36)15-39-30(23)25(34)13-22/h5-6,11-13,15-18,20,31,38,42-43H,7-10,37H2,1-4H3,(H,39,41)/b27-16-/t31-/m1/s1.

What are the key properties of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 651.62 g/mol, XLogP of 6.34, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(1-methylimidazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 170924789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).