1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)

C111H116Cl4F10N20O12 — CID 161364110

About 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)

1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) (PubChem CID 161364110) has the molecular formula C111H116Cl4F10N20O12 and a molecular weight of 2254.07 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one).

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• PubChem CID: 161364110
• Molecular Formula: C111H116Cl4F10N20O12
• Molecular Weight: 2254.07 g/mol
• Exact Mass: 2250.77
• IUPAC Name: 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CCN(CC)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/3C28H30ClF2N5O3.C27H26ClF4N5O3/c1-3-22(38)35-12-14-36(15-13-35)27-18-16-19(29)23(24-20(30)6-5-7-21(24)37)25(31)26(18)32-28(33-27)39-17-8-10-34(4-2)11-9-17;2*1-2-22(38)35-11-13-36(14-12-35)27-18-17-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-16-15-34-9-4-3-5-10-34;1-2-20(39)36-8-10-37(11-9-36)25-16-14-17(28)21(22-18(29)4-3-5-19(22)38)23(30)24(16)33-26(34-25)40-13-12-35-7-6-27(31,32)15-35/h3,5-7,16-17,37H,1,4,8-15H2,2H3;2*2,6-8,17,37H,1,3-5,9-16H2;2-5,14,38H,1,6-13,15H2
• InChIKey: VPOVJRADRNUIJM-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 328.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2254.07
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The IUPAC name of 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) (CID 161364110) is 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one).

What is the SMILES notation for 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The canonical SMILES for 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) is C=CC(=O)N1CCN(c2nc(OC3CCN(CC)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The InChIKey is VPOVJRADRNUIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H30ClF2N5O3.C27H26ClF4N5O3/c1-3-22(38)35-12-14-36(15-13-35)27-18-16-19(29)23(24-20(30)6-5-7-21(24)37)25(31)26(18)32-28(33-27)39-17-8-10-34(4-2)11-9-17;2*1-2-22(38)35-11-13-36(14-12-35)27-18-17-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-16-15-34-9-4-3-5-10-34;1-2-20(39)36-8-10-37(11-9-36)25-16-14-17(28)21(22-18(29)4-3-5-19(22)38)23(30)24(16)33-26(34-25)40-13-12-35-7-6-27(31,32)15-35/h3,5-7,16-17,37H,1,4,8-15H2,2H3;2*2,6-8,17,37H,1,3-5,9-16H2;2-5,14,38H,1,6-13,15H2.

What are the key properties of 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) has a molecular weight of 2254.07 g/mol, XLogP of 18.39, 27 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 161364110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).