(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide

C26H25ClN6O2 — CID 11496823

About (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 11496823) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 11496823
• Molecular Formula: C26H25ClN6O2
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.17
• IUPAC Name: (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
• SMILES: CN1CCC[C@H]1C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
• InChI: InChI=1S/C26H25ClN6O2/c1-33-12-4-6-23(33)26(34)32-17-7-9-22-20(13-17)25(30-16-29-22)31-18-8-10-24(21(27)14-18)35-15-19-5-2-3-11-28-19/h2-3,5,7-11,13-14,16,23H,4,6,12,15H2,1H3,(H,32,34)(H,29,30,31)/t23-/m0/s1
• InChIKey: GLGZDHPXTQAILC-QHCPKHFHSA-N
• XLogP: 5.03
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide (CID 11496823) is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1.

What is the InChIKey of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is GLGZDHPXTQAILC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-33-12-4-6-23(33)26(34)32-17-7-9-22-20(13-17)25(30-16-29-22)31-18-8-10-24(21(27)14-18)35-15-19-5-2-3-11-28-19/h2-3,5,7-11,13-14,16,23H,4,6,12,15H2,1H3,(H,32,34)(H,29,30,31)/t23-/m0/s1.

What are the key properties of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide?

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11496823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).