1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide

C28H31ClFN7O2 — CID 143748986

About 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide

1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide (PubChem CID 143748986) has the molecular formula C28H31ClFN7O2 and a molecular weight of 552.05 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
• PubChem CID: 143748986
• Molecular Formula: C28H31ClFN7O2
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.22
• IUPAC Name: 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
• SMILES: CN1CCN(CCNC(=O)c2cn(-c3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc2CCO)CC1
• InChI: InChI=1S/C28H31ClFN7O2/c1-35-9-11-36(12-10-35)8-7-31-28(39)23-17-37(16-19(23)6-13-38)21-3-5-26-22(15-21)27(33-18-32-26)34-20-2-4-25(30)24(29)14-20/h2-5,14-18,38H,6-13H2,1H3,(H,31,39)(H,32,33,34)
• InChIKey: AIDZUURCKRHXRY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide?

The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide (CID 143748986) is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide is CN1CCN(CCNC(=O)c2cn(-c3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc2CCO)CC1.

What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide?

The InChIKey is AIDZUURCKRHXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c1-35-9-11-36(12-10-35)8-7-31-28(39)23-17-37(16-19(23)6-13-38)21-3-5-26-22(15-21)27(33-18-32-26)34-20-2-4-25(30)24(29)14-20/h2-5,14-18,38H,6-13H2,1H3,(H,31,39)(H,32,33,34).

What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide?

1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide has a molecular weight of 552.05 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 143748986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).