(2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H66ClF2N9O6S — CID 167303132

About (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167303132) has the molecular formula C59H66ClF2N9O6S and a molecular weight of 1102.75 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167303132
• Molecular Formula: C59H66ClF2N9O6S
• Molecular Weight: 1102.75 g/mol
• Exact Mass: 1101.45
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C59H66ClF2N9O6S/c1-7-42-46(61)17-14-38-25-41(72)26-43(49(38)42)50-45(60)27-44-52(51(50)62)67-58(68-55(44)70-28-39-15-16-40(29-70)65-39)77-24-23-69-21-18-35(19-22-69)30-76-31-48(73)66-54(59(4,5)6)57(75)71-20-8-9-47(71)56(74)64-33(2)36-10-12-37(13-11-36)53-34(3)63-32-78-53/h1,10-14,17,25-27,32-33,35,39-40,47,54,65,72H,8-9,15-16,18-24,28-31H2,2-6H3,(H,64,74)(H,66,73)/t33-,39?,40?,47-,54+/m0/s1
• InChIKey: TUERGTAKNOACEO-QQGZRNCISA-N
• XLogP: 8.95
• TPSA: 174.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.75
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167303132) is (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)nc4c3F)c12.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is TUERGTAKNOACEO-QQGZRNCISA-N. The full InChI is InChI=1S/C59H66ClF2N9O6S/c1-7-42-46(61)17-14-38-25-41(72)26-43(49(38)42)50-45(60)27-44-52(51(50)62)67-58(68-55(44)70-28-39-15-16-40(29-70)65-39)77-24-23-69-21-18-35(19-22-69)30-76-31-48(73)66-54(59(4,5)6)57(75)71-20-8-9-47(71)56(74)64-33(2)36-10-12-37(13-11-36)53-34(3)63-32-78-53/h1,10-14,17,25-27,32-33,35,39-40,47,54,65,72H,8-9,15-16,18-24,28-31H2,2-6H3,(H,64,74)(H,66,73)/t33-,39?,40?,47-,54+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1102.75 g/mol, XLogP of 8.95, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167303132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).