(2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H68ClFN10O9S — CID 139578811

IUPAC(2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCN(c2nc(N(CCOCCCCOc3cc([C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)CCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C59H68ClFN10O9S/c1-35(2)51(58(77)71-33-42(74)29-47(71)57(76)62-32-38-13-15-39(16-14-38)55-36(3)63-34-81-55)48-31-49(66-80-48)79-25-10-9-24-78-26-23-70(18-17-50(75)67(5)6)59-64-54-45(56(65-59)69-21-19-68(20-22-69)37(4)72)30-46(60)52(53(54)61)44-28-41(73)27-40-11-7-8-12-43(40)44/h7-8,11-16,27-28,30-31,34-35,42,47,51,73-74H,9-10,17-26,29,32-33H2,1-6H3,(H,62,76)/t42-,47+,51+/m1/s1
InChIKeyCEOIZFCNVBXSEH-IYCLWVRSSA-N
MW1147.77 g/mol
LogP8.21
Rot. Bonds22

About (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139578811) has the molecular formula C59H68ClFN10O9S and a molecular weight of 1147.77 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139578811
Molecular FormulaC59H68ClFN10O9S
Molecular Weight1147.77 g/mol
Exact Mass1146.46
IUPAC Name(2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCN(c2nc(N(CCOCCCCOc3cc([C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)CCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C59H68ClFN10O9S/c1-35(2)51(58(77)71-33-42(74)29-47(71)57(76)62-32-38-13-15-39(16-14-38)55-36(3)63-34-81-55)48-31-49(66-80-48)79-25-10-9-24-78-26-23-70(18-17-50(75)67(5)6)59-64-54-45(56(65-59)69-21-19-68(20-22-69)37(4)72)30-46(60)52(53(54)61)44-28-41(73)27-40-11-7-8-12-43(40)44/h7-8,11-16,27-28,30-31,34-35,42,47,51,73-74H,9-10,17-26,29,32-33H2,1-6H3,(H,62,76)/t42-,47+,51+/m1/s1
InChIKeyCEOIZFCNVBXSEH-IYCLWVRSSA-N
XLogP8.21
TPSA220.13 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.77
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139578811) is (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCN(c2nc(N(CCOCCCCOc3cc([C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)CCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CEOIZFCNVBXSEH-IYCLWVRSSA-N. The full InChI is InChI=1S/C59H68ClFN10O9S/c1-35(2)51(58(77)71-33-42(74)29-47(71)57(76)62-32-38-13-15-39(16-14-38)55-36(3)63-34-81-55)48-31-49(66-80-48)79-25-10-9-24-78-26-23-70(18-17-50(75)67(5)6)59-64-54-45(56(65-59)69-21-19-68(20-22-69)37(4)72)30-46(60)52(53(54)61)44-28-41(73)27-40-11-7-8-12-43(40)44/h7-8,11-16,27-28,30-31,34-35,42,47,51,73-74H,9-10,17-26,29,32-33H2,1-6H3,(H,62,76)/t42-,47+,51+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1147.77 g/mol, XLogP of 8.21, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-[4-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139578811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).