(2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H69N11O8S — CID 154979148

IUPAC(2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CCOCCOCCOCCC(=O)N[C@@H](C(=O)N4CCC[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C56H69N11O8S/c1-6-46(68)62-43-33-40(18-19-45(43)75-42-11-8-7-9-12-42)49-48-52(57)59-35-60-53(48)67(64-49)41-20-24-65(25-21-41)26-28-73-30-32-74-31-29-72-27-22-47(69)63-51(56(3,4)5)55(71)66-23-10-13-44(66)54(70)58-34-38-14-16-39(17-15-38)50-37(2)61-36-76-50/h6-9,11-12,14-19,33,35-36,41,44,51H,1,10,13,20-32,34H2,2-5H3,(H,58,70)(H,62,68)(H,63,69)(H2,57,59,60)/t44-,51+/m1/s1
InChIKeyMGJSHNJVZDUANF-JYYBXNTCSA-N
MW1056.30 g/mol
LogP7.34
Rot. Bonds24

About (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 154979148) has the molecular formula C56H69N11O8S and a molecular weight of 1056.30 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID154979148
Molecular FormulaC56H69N11O8S
Molecular Weight1056.30 g/mol
Exact Mass1055.51
IUPAC Name(2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CCOCCOCCOCCC(=O)N[C@@H](C(=O)N4CCC[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C56H69N11O8S/c1-6-46(68)62-43-33-40(18-19-45(43)75-42-11-8-7-9-12-42)49-48-52(57)59-35-60-53(48)67(64-49)41-20-24-65(25-21-41)26-28-73-30-32-74-31-29-72-27-22-47(69)63-51(56(3,4)5)55(71)66-23-10-13-44(66)54(70)58-34-38-14-16-39(17-15-38)50-37(2)61-36-76-50/h6-9,11-12,14-19,33,35-36,41,44,51H,1,10,13,20-32,34H2,2-5H3,(H,58,70)(H,62,68)(H,63,69)(H2,57,59,60)/t44-,51+/m1/s1
InChIKeyMGJSHNJVZDUANF-JYYBXNTCSA-N
XLogP7.34
TPSA230.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.30
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-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 (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 154979148) is (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cc(-c2nn(C3CCN(CCOCCOCCOCCC(=O)N[C@@H](C(=O)N4CCC[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.
What is the InChIKey of (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MGJSHNJVZDUANF-JYYBXNTCSA-N. The full InChI is InChI=1S/C56H69N11O8S/c1-6-46(68)62-43-33-40(18-19-45(43)75-42-11-8-7-9-12-42)49-48-52(57)59-35-60-53(48)67(64-49)41-20-24-65(25-21-41)26-28-73-30-32-74-31-29-72-27-22-47(69)63-51(56(3,4)5)55(71)66-23-10-13-44(66)54(70)58-34-38-14-16-39(17-15-38)50-37(2)61-36-76-50/h6-9,11-12,14-19,33,35-36,41,44,51H,1,10,13,20-32,34H2,2-5H3,(H,58,70)(H,62,68)(H,63,69)(H2,57,59,60)/t44-,51+/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1056.30 g/mol, XLogP of 7.34, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-[3-[2-[2-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154979148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).