(2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C56H61ClN10O5S — CID 135205769

IUPAC(2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCN2CCN(Cc3ccc(-c4cc5cnc(N(C)Cc6ccccc6Cl)nc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C56H61ClN10O5S/c1-35(2)50(67-32-41-9-5-7-11-45(41)54(67)70)55(71)66-33-44(68)27-48(66)53(69)58-28-40-18-17-39(51-36(3)60-34-73-51)26-49(40)72-24-23-64-19-21-65(22-20-64)30-37-13-15-38(16-14-37)47-25-43-29-59-56(62-52(43)61-47)63(4)31-42-10-6-8-12-46(42)57/h5-18,25-26,29,34-35,44,48,50,68H,19-24,27-28,30-33H2,1-4H3,(H,58,69)(H,59,61,62)/t44-,48+,50+/m1/s1
InChIKeyMQMWGUHPKTVWPT-YHVUXZCSSA-N
MW1021.69 g/mol
LogP7.80
Rot. Bonds17

About (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135205769) has the molecular formula C56H61ClN10O5S and a molecular weight of 1021.69 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID135205769
Molecular FormulaC56H61ClN10O5S
Molecular Weight1021.69 g/mol
Exact Mass1020.42
IUPAC Name(2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCN2CCN(Cc3ccc(-c4cc5cnc(N(C)Cc6ccccc6Cl)nc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C56H61ClN10O5S/c1-35(2)50(67-32-41-9-5-7-11-45(41)54(67)70)55(71)66-33-44(68)27-48(66)53(69)58-28-40-18-17-39(51-36(3)60-34-73-51)26-49(40)72-24-23-64-19-21-65(22-20-64)30-37-13-15-38(16-14-37)47-25-43-29-59-56(62-52(43)61-47)63(4)31-42-10-6-8-12-46(42)57/h5-18,25-26,29,34-35,44,48,50,68H,19-24,27-28,30-33H2,1-4H3,(H,58,69)(H,59,61,62)/t44-,48+,50+/m1/s1
InChIKeyMQMWGUHPKTVWPT-YHVUXZCSSA-N
XLogP7.80
TPSA163.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.69
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 135205769) is (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCN2CCN(Cc3ccc(-c4cc5cnc(N(C)Cc6ccccc6Cl)nc5[nH]4)cc3)CC2)c1.
What is the InChIKey of (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MQMWGUHPKTVWPT-YHVUXZCSSA-N. The full InChI is InChI=1S/C56H61ClN10O5S/c1-35(2)50(67-32-41-9-5-7-11-45(41)54(67)70)55(71)66-33-44(68)27-48(66)53(69)58-28-40-18-17-39(51-36(3)60-34-73-51)26-49(40)72-24-23-64-19-21-65(22-20-64)30-37-13-15-38(16-14-37)47-25-43-29-59-56(62-52(43)61-47)63(4)31-42-10-6-8-12-46(42)57/h5-18,25-26,29,34-35,44,48,50,68H,19-24,27-28,30-33H2,1-4H3,(H,58,69)(H,59,61,62)/t44-,48+,50+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1021.69 g/mol, XLogP of 7.80, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[4-[[4-[2-[(2-chlorophenyl)methyl-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135205769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).