4-[6-chloro-8-fluoro-2-[[3-[2-[2-[[(2S)-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]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide

C54H63ClFN11O8S — CID 162472306

About 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[[(2S)-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]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-[[(2S)-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]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 162472306) has the molecular formula C54H63ClFN11O8S and a molecular weight of 1080.68 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[[(2S)-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]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-[[(2S)-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]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide
• PubChem CID: 162472306
• Molecular Formula: C54H63ClFN11O8S
• Molecular Weight: 1080.68 g/mol
• Exact Mass: 1079.43
• IUPAC Name: 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[[(2S)-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]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@@H](NC(=O)COCCN(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/C54H63ClFN11O8S/c1-30(32-11-13-33(14-12-32)47-31(2)59-29-76-47)60-50(72)41-25-36(69)27-67(41)51(73)48(54(3,4)5)61-42(70)28-75-22-21-64(6)43(71)15-16-58-53-62-46-39(49(63-53)65-17-19-66(20-18-65)52(57)74)26-40(55)44(45(46)56)38-24-35(68)23-34-9-7-8-10-37(34)38/h7-14,23-24,26,29-30,36,41,48,68-69H,15-22,25,27-28H2,1-6H3,(H2,57,74)(H,60,72)(H,61,70)(H,58,62,63)/t30-,36+,41-,48+/m0/s1
• InChIKey: SHKQJLYYGDWQGN-UBZQOFFTSA-N
• XLogP: 6.23
• TPSA: 248.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.68
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[(2S)-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]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-[[(2S)-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]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide (CID 162472306) is 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[[(2S)-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]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-[[(2S)-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]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-[[(2S)-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]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@@H](NC(=O)COCCN(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-[[(2S)-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]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?

The InChIKey is SHKQJLYYGDWQGN-UBZQOFFTSA-N. The full InChI is InChI=1S/C54H63ClFN11O8S/c1-30(32-11-13-33(14-12-32)47-31(2)59-29-76-47)60-50(72)41-25-36(69)27-67(41)51(73)48(54(3,4)5)61-42(70)28-75-22-21-64(6)43(71)15-16-58-53-62-46-39(49(63-53)65-17-19-66(20-18-65)52(57)74)26-40(55)44(45(46)56)38-24-35(68)23-34-9-7-8-10-37(34)38/h7-14,23-24,26,29-30,36,41,48,68-69H,15-22,25,27-28H2,1-6H3,(H2,57,74)(H,60,72)(H,61,70)(H,58,62,63)/t30-,36+,41-,48+/m0/s1.

What are the key properties of 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[[(2S)-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]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-[[(2S)-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]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 1080.68 g/mol, XLogP of 6.23, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[[(2S)-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]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162472306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).