4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile

C32H32ClIN6O2 — CID 163621444

About 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile (PubChem CID 163621444) has the molecular formula C32H32ClIN6O2 and a molecular weight of 695.01 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile
• PubChem CID: 163621444
• Molecular Formula: C32H32ClIN6O2
• Molecular Weight: 695.01 g/mol
• Exact Mass: 694.13
• IUPAC Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile
• SMILES: C=C(/C=I/[C@H]1CCCN1C)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC
• InChI: InChI=1S/C32H32ClIN6O2/c1-4-41-30-16-27-25(15-28(30)38-21(2)17-34-31-9-7-13-40(31)3)32(22(18-35)19-37-27)39-23-10-11-29(26(33)14-23)42-20-24-8-5-6-12-36-24/h5-6,8,10-12,14-17,19,31,38H,2,4,7,9,13,20H2,1,3H3,(H,37,39)/t31-/m1/s1
• InChIKey: HOLINQKCNQXNDL-WJOKGBTCSA-N
• XLogP: 7.63
• TPSA: 95.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.01
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile (CID 163621444) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile is C=C(/C=I/[C@H]1CCCN1C)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.

What is the InChIKey of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile?

The InChIKey is HOLINQKCNQXNDL-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H32ClIN6O2/c1-4-41-30-16-27-25(15-28(30)38-21(2)17-34-31-9-7-13-40(31)3)32(22(18-35)19-37-27)39-23-10-11-29(26(33)14-23)42-20-24-8-5-6-12-36-24/h5-6,8,10-12,14-17,19,31,38H,2,4,7,9,13,20H2,1,3H3,(H,37,39)/t31-/m1/s1.

What are the key properties of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile?

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile has a molecular weight of 695.01 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 163621444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).