3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

C109H108Cl4F6N22O11 — CID 157154476

About 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 157154476) has the molecular formula C109H108Cl4F6N22O11 and a molecular weight of 2158.01 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• PubChem CID: 157154476
• Molecular Formula: C109H108Cl4F6N22O11
• Molecular Weight: 2158.01 g/mol
• Exact Mass: 2154.72
• IUPAC Name: 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• SMILES: C/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H32ClFN6O3.C30H30ClFN6O3.C26H27ClF2N6O3.C22H19ClF2N4O2/c1-4-7-26(42)38-12-14-39(15-13-38)30-23-18-24(32)27(22-17-20(40)16-19-8-5-6-9-21(19)22)28(33)29(23)35-31(36-30)34-11-10-25(41)37(2)3;1-4-24(40)37-11-13-38(14-12-37)29-22-17-23(31)26(21-16-19(39)15-18-7-5-6-8-20(18)21)27(32)28(22)34-30(35-29)33-10-9-25(41)36(2)3;1-4-19(37)34-10-12-35(13-11-34)25-15-14-16(27)21(22-17(28)6-5-7-18(22)36)23(29)24(15)31-26(32-25)30-9-8-20(38)33(2)3;1-2-4-17(31)28-7-9-29(10-8-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-3-6-16(19)30/h4-9,16-18,40H,10-15H2,1-3H3,(H,34,35,36);4-8,15-17,39H,1,9-14H2,2-3H3,(H,33,34,35);4-7,14,36H,1,8-13H2,2-3H3,(H,30,31,32);2-6,11-12,30H,7-10H2,1H3/b7-4+;;;4-2+
• InChIKey: ALQLUDUHSRZCAM-VSLIGBKBSA-N
• XLogP: 17.55
• TPSA: 375.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.01
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 157154476) is 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is C/C=C/C(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The InChIKey is ALQLUDUHSRZCAM-VSLIGBKBSA-N. The full InChI is InChI=1S/C31H32ClFN6O3.C30H30ClFN6O3.C26H27ClF2N6O3.C22H19ClF2N4O2/c1-4-7-26(42)38-12-14-39(15-13-38)30-23-18-24(32)27(22-17-20(40)16-19-8-5-6-9-21(19)22)28(33)29(23)35-31(36-30)34-11-10-25(41)37(2)3;1-4-24(40)37-11-13-38(14-12-37)29-22-17-23(31)26(21-16-19(39)15-18-7-5-6-8-20(18)21)27(32)28(22)34-30(35-29)33-10-9-25(41)36(2)3;1-4-19(37)34-10-12-35(13-11-34)25-15-14-16(27)21(22-17(28)6-5-7-18(22)36)23(29)24(15)31-26(32-25)30-9-8-20(38)33(2)3;1-2-4-17(31)28-7-9-29(10-8-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-3-6-16(19)30/h4-9,16-18,40H,10-15H2,1-3H3,(H,34,35,36);4-8,15-17,39H,1,9-14H2,2-3H3,(H,33,34,35);4-7,14,36H,1,8-13H2,2-3H3,(H,30,31,32);2-6,11-12,30H,7-10H2,1H3/b7-4+;;;4-2+.

What are the key properties of 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 2158.01 g/mol, XLogP of 17.55, 24 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one;3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 157154476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).