(E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide

C34H35ClN6O4 — CID 146255833

About (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide

(E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide (PubChem CID 146255833) has the molecular formula C34H35ClN6O4 and a molecular weight of 627.15 g/mol. Its IUPAC name is (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide
• PubChem CID: 146255833
• Molecular Formula: C34H35ClN6O4
• Molecular Weight: 627.15 g/mol
• Exact Mass: 626.24
• IUPAC Name: (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide
• SMILES: CC(C)(C)NC/C=C/C(=O)Nc1c(O[C@H]2CCOC2)ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc12
• InChI: InChI=1S/C34H35ClN6O4/c1-34(2,3)39-15-6-8-30(42)41-33-29(45-25-13-16-43-21-25)12-10-26-31(22(18-36)19-38-32(26)33)40-23-9-11-28(27(35)17-23)44-20-24-7-4-5-14-37-24/h4-12,14,17,19,25,39H,13,15-16,20-21H2,1-3H3,(H,38,40)(H,41,42)/b8-6+/t25-/m0/s1
• InChIKey: ONGDDGSSSFREHR-VQEXNLMWSA-N
• XLogP: 6.53
• TPSA: 130.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.15
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide?

The IUPAC name of (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide (CID 146255833) is (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide?

The canonical SMILES for (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide is CC(C)(C)NC/C=C/C(=O)Nc1c(O[C@H]2CCOC2)ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc12.

What is the InChIKey of (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide?

The InChIKey is ONGDDGSSSFREHR-VQEXNLMWSA-N. The full InChI is InChI=1S/C34H35ClN6O4/c1-34(2,3)39-15-6-8-30(42)41-33-29(45-25-13-16-43-21-25)12-10-26-31(22(18-36)19-38-32(26)33)40-23-9-11-28(27(35)17-23)44-20-24-7-4-5-14-37-24/h4-12,14,17,19,25,39H,13,15-16,20-21H2,1-3H3,(H,38,40)(H,41,42)/b8-6+/t25-/m0/s1.

What are the key properties of (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide?

(E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide has a molecular weight of 627.15 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(tert-butylamino)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]but-2-enamide is sourced from PubChem (CID 146255833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).