4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide

C56H67ClFN11O9S — CID 166813892

About 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide

4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 166813892) has the molecular formula C56H67ClFN11O9S and a molecular weight of 1124.74 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide
• PubChem CID: 166813892
• Molecular Formula: C56H67ClFN11O9S
• Molecular Weight: 1124.74 g/mol
• Exact Mass: 1123.45
• IUPAC Name: 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(N)=O)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H67ClFN11O9S/c1-32(34-11-13-35(14-12-34)49-33(2)61-31-79-49)62-52(74)43-27-38(71)29-69(43)53(75)50(56(3,4)5)63-44(72)30-78-24-23-77-22-21-66(6)45(73)15-16-60-55-64-48-41(51(65-55)67-17-19-68(20-18-67)54(59)76)28-42(57)46(47(48)58)40-26-37(70)25-36-9-7-8-10-39(36)40/h7-14,25-26,28,31-32,38,43,50,70-71H,15-24,27,29-30H2,1-6H3,(H2,59,76)(H,62,74)(H,63,72)(H,60,64,65)/t32-,38+,43-,50?/m0/s1
• InChIKey: FLIHLDVMHLLEEJ-UWDLGOAZSA-N
• XLogP: 6.24
• TPSA: 258.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1124.74
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?

The IUPAC name of 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide (CID 166813892) is 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(N)=O)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1.

What is the InChIKey of 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?

The InChIKey is FLIHLDVMHLLEEJ-UWDLGOAZSA-N. The full InChI is InChI=1S/C56H67ClFN11O9S/c1-32(34-11-13-35(14-12-34)49-33(2)61-31-79-49)62-52(74)43-27-38(71)29-69(43)53(75)50(56(3,4)5)63-44(72)30-78-24-23-77-22-21-66(6)45(73)15-16-60-55-64-48-41(51(65-55)67-17-19-68(20-18-67)54(59)76)28-42(57)46(47(48)58)40-26-37(70)25-36-9-7-8-10-39(36)40/h7-14,25-26,28,31-32,38,43,50,70-71H,15-24,27,29-30H2,1-6H3,(H2,59,76)(H,62,74)(H,63,72)(H,60,64,65)/t32-,38+,43-,50?/m0/s1.

What are the key properties of 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?

4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 1124.74 g/mol, XLogP of 6.24, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166813892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).