4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide

C91H101Cl3F3N15O10 — CID 167610288

About 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide

4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide (PubChem CID 167610288) has the molecular formula C91H101Cl3F3N15O10 and a molecular weight of 1728.26 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide
• PubChem CID: 167610288
• Molecular Formula: C91H101Cl3F3N15O10
• Molecular Weight: 1728.26 g/mol
• Exact Mass: 1725.69
• IUPAC Name: 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide
• SMILES: CC(=O)N1CCN(c2nc(CCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1.CCC(=O)N1CCN(c2nc(CCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1.CCC(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H35ClFN5O3.C30H33ClFN5O4.C30H33ClFN5O3/c1-4-26(40)37-12-14-38(15-13-37)31-23-18-24(32)28(22-17-20(39)16-19-8-5-6-9-21(19)22)29(33)30(23)34-25(35-31)10-7-11-27(41)36(2)3;1-4-24(39)36-10-12-37(13-11-36)29-22-17-23(31)26(21-16-19(38)15-18-7-5-6-8-20(18)21)27(32)28(22)33-30(34-29)41-14-9-25(40)35(2)3;1-18(38)36-11-13-37(14-12-36)30-23-17-24(31)27(22-16-20(39)15-19-7-4-5-8-21(19)22)28(32)29(23)33-25(34-30)9-6-10-26(40)35(2)3/h5-6,8-9,17-18,22,39H,4,7,10-16H2,1-3H3;5-8,16-17,21,38H,4,9-15H2,1-3H3;4-5,7-8,16-17,22,39H,6,9-15H2,1-3H3/t22-;21-;22-/m000/s1
• InChIKey: KYFROKMFZSQSOC-JFYSDSJLSA-N
• XLogP: 14.12
• TPSA: 278.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.26
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide (CID 167610288) is 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide.

What is the SMILES notation for 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The canonical SMILES for 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide is CC(=O)N1CCN(c2nc(CCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1.CCC(=O)N1CCN(c2nc(CCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1.CCC(=O)N1CCN(c2nc(OCCC(=O)N(C)C)nc3c(F)c([C@H]4C=C(O)Cc5ccccc54)c(Cl)cc23)CC1.

What is the InChIKey of 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The InChIKey is KYFROKMFZSQSOC-JFYSDSJLSA-N. The full InChI is InChI=1S/C31H35ClFN5O3.C30H33ClFN5O4.C30H33ClFN5O3/c1-4-26(40)37-12-14-38(15-13-37)31-23-18-24(32)28(22-17-20(39)16-19-8-5-6-9-21(19)22)29(33)30(23)34-25(35-31)10-7-11-27(41)36(2)3;1-4-24(39)36-10-12-37(13-11-36)29-22-17-23(31)26(21-16-19(38)15-18-7-5-6-8-20(18)21)27(32)28(22)33-30(34-29)41-14-9-25(40)35(2)3;1-18(38)36-11-13-37(14-12-36)30-23-17-24(31)27(22-16-20(39)15-19-7-4-5-8-21(19)22)28(32)29(23)33-25(34-30)9-6-10-26(40)35(2)3/h5-6,8-9,17-18,22,39H,4,7,10-16H2,1-3H3;5-8,16-17,21,38H,4,9-15H2,1-3H3;4-5,7-8,16-17,22,39H,6,9-15H2,1-3H3/t22-;21-;22-/m000/s1.

What are the key properties of 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide has a molecular weight of 1728.26 g/mol, XLogP of 14.12, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide is sourced from PubChem (CID 167610288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).