(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H75ClFN11O7S — CID 139578701

IUPAC(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCOCCN3CCC(Oc4nc(N5CCNCC5)c5cc(Cl)c(-c6cc(O)cc7ccccc67)c(F)c5n4)CC3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H75ClFN11O7S/c1-37(39-10-12-40(13-11-39)54-38(2)64-36-81-54)65-57(77)49-32-43(75)34-73(49)58(78)55(60(3,4)5)66-50(76)35-71-24-22-70(23-25-71)27-29-79-28-26-69-18-14-44(15-19-69)80-59-67-53-47(56(68-59)72-20-16-63-17-21-72)33-48(61)51(52(53)62)46-31-42(74)30-41-8-6-7-9-45(41)46/h6-13,30-31,33,36-37,43-44,49,55,63,74-75H,14-29,32,34-35H2,1-5H3,(H,65,77)(H,66,76)/t37?,43-,49+,55?/m1/s1
InChIKeyITSFASMHCYXWHP-KXFGJIQSSA-N
MW1148.85 g/mol
LogP6.64
Rot. Bonds18

About (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139578701) has the molecular formula C60H75ClFN11O7S and a molecular weight of 1148.85 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID139578701
Molecular FormulaC60H75ClFN11O7S
Molecular Weight1148.85 g/mol
Exact Mass1147.52
IUPAC Name(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCOCCN3CCC(Oc4nc(N5CCNCC5)c5cc(Cl)c(-c6cc(O)cc7ccccc67)c(F)c5n4)CC3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H75ClFN11O7S/c1-37(39-10-12-40(13-11-39)54-38(2)64-36-81-54)65-57(77)49-32-43(75)34-73(49)58(78)55(60(3,4)5)66-50(76)35-71-24-22-70(23-25-71)27-29-79-28-26-69-18-14-44(15-19-69)80-59-67-53-47(56(68-59)72-20-16-63-17-21-72)33-48(61)51(52(53)62)46-31-42(74)30-41-8-6-7-9-45(41)46/h6-13,30-31,33,36-37,43-44,49,55,63,74-75H,14-29,32,34-35H2,1-5H3,(H,65,77)(H,66,76)/t37?,43-,49+,55?/m1/s1
InChIKeyITSFASMHCYXWHP-KXFGJIQSSA-N
XLogP6.64
TPSA201.09 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.85
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139578701) is (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCOCCN3CCC(Oc4nc(N5CCNCC5)c5cc(Cl)c(-c6cc(O)cc7ccccc67)c(F)c5n4)CC3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ITSFASMHCYXWHP-KXFGJIQSSA-N. The full InChI is InChI=1S/C60H75ClFN11O7S/c1-37(39-10-12-40(13-11-39)54-38(2)64-36-81-54)65-57(77)49-32-43(75)34-73(49)58(78)55(60(3,4)5)66-50(76)35-71-24-22-70(23-25-71)27-29-79-28-26-69-18-14-44(15-19-69)80-59-67-53-47(56(68-59)72-20-16-63-17-21-72)33-48(61)51(52(53)62)46-31-42(74)30-41-8-6-7-9-45(41)46/h6-13,30-31,33,36-37,43-44,49,55,63,74-75H,14-29,32,34-35H2,1-5H3,(H,65,77)(H,66,76)/t37?,43-,49+,55?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1148.85 g/mol, XLogP of 6.64, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[[2-[4-[2-[2-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139578701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).