1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide

C33H34ClN7O4 — CID 143748526

About 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide

1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide (PubChem CID 143748526) has the molecular formula C33H34ClN7O4 and a molecular weight of 628.13 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
• PubChem CID: 143748526
• Molecular Formula: C33H34ClN7O4
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.24
• IUPAC Name: 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
• SMILES: O=C(NCCN1CCOCC1)c1cn(-c2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)cc1CCO
• InChI: InChI=1S/C33H34ClN7O4/c34-29-17-24(4-7-31(29)45-21-25-3-1-2-9-35-25)39-32-27-18-26(5-6-30(27)37-22-38-32)41-19-23(8-14-42)28(20-41)33(43)36-10-11-40-12-15-44-16-13-40/h1-7,9,17-20,22,42H,8,10-16,21H2,(H,36,43)(H,37,38,39)
• InChIKey: QGKYJQDKUAYMDY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 126.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide (CID 143748526) is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide.

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

The canonical SMILES for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide is O=C(NCCN1CCOCC1)c1cn(-c2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)cc1CCO.

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

The InChIKey is QGKYJQDKUAYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN7O4/c34-29-17-24(4-7-31(29)45-21-25-3-1-2-9-35-25)39-32-27-18-26(5-6-30(27)37-22-38-32)41-19-23(8-14-42)28(20-41)33(43)36-10-11-40-12-15-44-16-13-40/h1-7,9,17-20,22,42H,8,10-16,21H2,(H,36,43)(H,37,38,39).

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

1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide has a molecular weight of 628.13 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 143748526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).