N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea

C54H53ClFN11O5S — CID 87933462

About N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea

N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea (PubChem CID 87933462) has the molecular formula C54H53ClFN11O5S and a molecular weight of 1022.61 g/mol. Its IUPAC name is N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea.

Molecular Properties

• Compound Name: N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea
• PubChem CID: 87933462
• Molecular Formula: C54H53ClFN11O5S
• Molecular Weight: 1022.61 g/mol
• Exact Mass: 1021.36
• IUPAC Name: N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4ccc(/C=C/C(C)NC(=O)NCCF)cc34)cc2C)cn1.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(/C=C/C5(NS(C)(=O)=O)CC5)cc34)cc2Cl)cn1
• InChI: InChI=1S/C28H29FN6O2.C26H24ClN5O3S/c1-18-14-22(8-11-26(18)37-23-9-5-19(2)31-16-23)35-27-24-15-21(7-10-25(24)32-17-33-27)6-4-20(3)34-28(36)30-13-12-29;1-17-3-6-20(15-28-17)35-24-8-5-19(14-22(24)27)31-25-21-13-18(4-7-23(21)29-16-30-25)9-10-26(11-12-26)32-36(2,33)34/h4-11,14-17,20H,12-13H2,1-3H3,(H2,30,34,36)(H,32,33,35);3-10,13-16,32H,11-12H2,1-2H3,(H,29,30,31)/b6-4+;10-9+
• InChIKey: UVXWQNWCVISYQO-CRQSBDRESA-N
• XLogP: 11.47
• TPSA: 207.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.61
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea?

The IUPAC name of N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea (CID 87933462) is N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea.

What is the SMILES notation for N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea?

The canonical SMILES for N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(/C=C/C(C)NC(=O)NCCF)cc34)cc2C)cn1.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(/C=C/C5(NS(C)(=O)=O)CC5)cc34)cc2Cl)cn1.

What is the InChIKey of N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea?

The InChIKey is UVXWQNWCVISYQO-CRQSBDRESA-N. The full InChI is InChI=1S/C28H29FN6O2.C26H24ClN5O3S/c1-18-14-22(8-11-26(18)37-23-9-5-19(2)31-16-23)35-27-24-15-21(7-10-25(24)32-17-33-27)6-4-20(3)34-28(36)30-13-12-29;1-17-3-6-20(15-28-17)35-24-8-5-19(14-22(24)27)31-25-21-13-18(4-7-23(21)29-16-30-25)9-10-26(11-12-26)32-36(2,33)34/h4-11,14-17,20H,12-13H2,1-3H3,(H2,30,34,36)(H,32,33,35);3-10,13-16,32H,11-12H2,1-2H3,(H,29,30,31)/b6-4+;10-9+.

What are the key properties of N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea?

N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea has a molecular weight of 1022.61 g/mol, XLogP of 11.47, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-2-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]cyclopropyl]methanesulfonamide;1-(2-fluoroethyl)-3-[(E)-4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]but-3-en-2-yl]urea is sourced from PubChem (CID 87933462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).