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

C76H76Cl3F5N16O12 — CID 160796397

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

bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 160796397) has the molecular formula C76H76Cl3F5N16O12 and a molecular weight of 1606.89 g/mol. Its IUPAC name is bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 160796397
• Molecular Formula: C76H76Cl3F5N16O12
• Molecular Weight: 1606.89 g/mol
• Exact Mass: 1604.48
• IUPAC Name: bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
• SMILES: C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CN(C)C(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.CN(C)C(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
• InChI: InChI=1S/C26H22ClFN4O2.2C25H27ClF2N6O5/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19;2*1-32(2)17(36)6-7-29-25-30-21-13(22(31-25)33-8-10-34(11-9-33)23(37)24(38)39)12-14(26)18(20(21)28)19-15(27)4-3-5-16(19)35/h2-7,12-15,33H,8-11H2,1H3;2*3-5,12,24,35,38-39H,6-11H2,1-2H3,(H,29,30,31)/b5-2+
• InChIKey: SCMPRBQAKSUUJP-OPIVVEOKSA-N
• XLogP: 8.74
• TPSA: 354.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1606.89
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 160796397) is bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

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

The canonical SMILES for bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CN(C)C(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.CN(C)C(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.

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

The InChIKey is SCMPRBQAKSUUJP-OPIVVEOKSA-N. The full InChI is InChI=1S/C26H22ClFN4O2.2C25H27ClF2N6O5/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19;2*1-32(2)17(36)6-7-29-25-30-21-13(22(31-25)33-8-10-34(11-9-33)23(37)24(38)39)12-14(26)18(20(21)28)19-15(27)4-3-5-16(19)35/h2-7,12-15,33H,8-11H2,1H3;2*3-5,12,24,35,38-39H,6-11H2,1-2H3,(H,29,30,31)/b5-2+;;.

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

bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 1606.89 g/mol, XLogP of 8.74, 17 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide);(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 160796397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).