tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

C65H83ClFN11O8S — CID 139579191

About tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139579191) has the molecular formula C65H83ClFN11O8S and a molecular weight of 1232.97 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139579191
• Molecular Formula: C65H83ClFN11O8S
• Molecular Weight: 1232.97 g/mol
• Exact Mass: 1231.58
• IUPAC Name: tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCC(CN3CCN(CC(C)Oc4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c5cc(Cl)c(-c6cc(O)cc7ccccc67)c(F)c5n4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C65H83ClFN11O8S/c1-39(85-62-71-56-50(59(72-62)76-26-28-77(29-27-76)63(84)86-65(7,8)9)33-51(66)54(55(56)67)49-31-46(79)30-45-12-10-11-13-48(45)49)34-74-22-24-75(25-23-74)35-42-18-20-73(21-19-42)37-53(81)70-58(64(4,5)6)61(83)78-36-47(80)32-52(78)60(82)69-40(2)43-14-16-44(17-15-43)57-41(3)68-38-87-57/h10-17,30-31,33,38-40,42,47,52,58,79-80H,18-29,32,34-37H2,1-9H3,(H,69,82)(H,70,81)/t39?,40-,47+,52-,58?/m0/s1
• InChIKey: OBTTYNGQEYEPRZ-KHTLYACNSA-N
• XLogP: 8.90
• TPSA: 209.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.97
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 139579191) is tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCC(CN3CCN(CC(C)Oc4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c5cc(Cl)c(-c6cc(O)cc7ccccc67)c(F)c5n4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is OBTTYNGQEYEPRZ-KHTLYACNSA-N. The full InChI is InChI=1S/C65H83ClFN11O8S/c1-39(85-62-71-56-50(59(72-62)76-26-28-77(29-27-76)63(84)86-65(7,8)9)33-51(66)54(55(56)67)49-31-46(79)30-45-12-10-11-13-48(45)49)34-74-22-24-75(25-23-74)35-42-18-20-73(21-19-42)37-53(81)70-58(64(4,5)6)61(83)78-36-47(80)32-52(78)60(82)69-40(2)43-14-16-44(17-15-43)57-41(3)68-38-87-57/h10-17,30-31,33,38-40,42,47,52,58,79-80H,18-29,32,34-37H2,1-9H3,(H,69,82)(H,70,81)/t39?,40-,47+,52-,58?/m0/s1.

What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 1232.97 g/mol, XLogP of 8.90, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-8-fluoro-2-[1-[4-[[1-[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-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139579191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).