6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C33H38Cl2FN9O — CID 170924758

About 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 170924758) has the molecular formula C33H38Cl2FN9O and a molecular weight of 666.63 g/mol. Its IUPAC name is 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-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]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 170924758
• Molecular Formula: C33H38Cl2FN9O
• Molecular Weight: 666.63 g/mol
• Exact Mass: 665.26
• IUPAC Name: 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: Cc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)/C(=C/NC2CCN(C(C)(C)C)CC2)NN)c(C)o1
• InChI: InChI=1S/C33H38Cl2FN9O/c1-18-29(41-19(2)46-18)32(28(44-38)17-39-21-8-10-45(11-9-21)33(3,4)5)43-23-12-24-30(42-22-6-7-27(36)25(34)13-22)20(15-37)16-40-31(24)26(35)14-23/h6-7,12-14,16-17,21,32,39,43-44H,8-11,38H2,1-5H3,(H,40,42)/b28-17-/t32-/m1/s1
• InChIKey: CDJHESMNWVMESE-PKCZRIHZSA-N
• XLogP: 7.21
• TPSA: 140.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	7.21
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]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-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]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 170924758) is 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-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]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-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]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is Cc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)/C(=C/NC2CCN(C(C)(C)C)CC2)NN)c(C)o1.

What is the InChIKey of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is CDJHESMNWVMESE-PKCZRIHZSA-N. The full InChI is InChI=1S/C33H38Cl2FN9O/c1-18-29(41-19(2)46-18)32(28(44-38)17-39-21-8-10-45(11-9-21)33(3,4)5)43-23-12-24-30(42-22-6-7-27(36)25(34)13-22)20(15-37)16-40-31(24)26(35)14-23/h6-7,12-14,16-17,21,32,39,43-44H,8-11,38H2,1-5H3,(H,40,42)/b28-17-/t32-/m1/s1.

What are the key properties of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 666.63 g/mol, XLogP of 7.21, 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]-1-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydrazinylprop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 170924758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).