6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile

C29H26ClFN4O4 — CID 135236713

About 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile

6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile (PubChem CID 135236713) has the molecular formula C29H26ClFN4O4 and a molecular weight of 549.00 g/mol. Its IUPAC name is 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile
• PubChem CID: 135236713
• Molecular Formula: C29H26ClFN4O4
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.16
• IUPAC Name: 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile
• SMILES: CC1(C)OC[C@@H](COc2cc3ncc(C#N)c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc2N)O1
• InChI: InChI=1S/C29H26ClFN4O4/c1-29(2)38-16-21(39-29)15-37-27-11-25-22(10-24(27)33)28(18(12-32)13-34-25)35-20-6-7-26(23(30)9-20)36-14-17-4-3-5-19(31)8-17/h3-11,13,21H,14-16,33H2,1-2H3,(H,34,35)/t21-/m1/s1
• InChIKey: BUCUYSAQQAOBII-OAQYLSRUSA-N
• XLogP: 6.33
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile?

The IUPAC name of 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile (CID 135236713) is 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile.

What is the SMILES notation for 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile?

The canonical SMILES for 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile is CC1(C)OC[C@@H](COc2cc3ncc(C#N)c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc2N)O1.

What is the InChIKey of 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile?

The InChIKey is BUCUYSAQQAOBII-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H26ClFN4O4/c1-29(2)38-16-21(39-29)15-37-27-11-25-22(10-24(27)33)28(18(12-32)13-34-25)35-20-6-7-26(23(30)9-20)36-14-17-4-3-5-19(31)8-17/h3-11,13,21H,14-16,33H2,1-2H3,(H,34,35)/t21-/m1/s1.

What are the key properties of 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile?

6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile has a molecular weight of 549.00 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 135236713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).