N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide

C29H31ClN6O3 — CID 11168785

About N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide

N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 11168785) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 11168785
• Molecular Formula: C29H31ClN6O3
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.21
• IUPAC Name: N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide
• SMILES: CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)C1CCCN1C
• InChI: InChI=1S/C29H31ClN6O3/c1-35-14-6-9-24(35)29(37)36(2)15-16-38-26-10-5-8-23-27(26)28(33-19-32-23)34-20-11-12-25(22(30)17-20)39-18-21-7-3-4-13-31-21/h3-5,7-8,10-13,17,19,24H,6,9,14-16,18H2,1-2H3,(H,32,33,34)
• InChIKey: ZAKHJBQWEPRKMT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide (CID 11168785) is N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide is CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)C1CCCN1C.

What is the InChIKey of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide?

The InChIKey is ZAKHJBQWEPRKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-35-14-6-9-24(35)29(37)36(2)15-16-38-26-10-5-8-23-27(26)28(33-19-32-23)34-20-11-12-25(22(30)17-20)39-18-21-7-3-4-13-31-21/h3-5,7-8,10-13,17,19,24H,6,9,14-16,18H2,1-2H3,(H,32,33,34).

What are the key properties of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide?

N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-N,1-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11168785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).