(2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H79N11O7S — CID 146521623

IUPAC(2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CCNc1cc(-c2nn(C3CCN(CCCCCCOCCCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C60H79N11O7S/c1-6-27-62-48-34-44(23-24-50(48)78-47-17-11-9-12-18-47)53-52-56(61)64-39-65-57(52)71(68-53)45-25-29-69(30-26-45)28-13-7-8-14-31-76-32-15-10-16-33-77-38-51(73)67-55(60(3,4)5)59(75)70-37-46(72)35-49(70)58(74)63-36-42-19-21-43(22-20-42)54-41(2)66-40-79-54/h6,9,11-12,17-24,34,39-40,45-46,49,55,62,72H,1,7-8,10,13-16,25-33,35-38H2,2-5H3,(H,63,74)(H,67,73)(H2,61,64,65)/t46-,49+,55-/m1/s1
InChIKeyOIMAJEMUVKQLRQ-CKCQHBCRSA-N
MW1098.43 g/mol
LogP9.11
Rot. Bonds28

About (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146521623) has the molecular formula C60H79N11O7S and a molecular weight of 1098.43 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146521623
Molecular FormulaC60H79N11O7S
Molecular Weight1098.43 g/mol
Exact Mass1097.59
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CCNc1cc(-c2nn(C3CCN(CCCCCCOCCCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C60H79N11O7S/c1-6-27-62-48-34-44(23-24-50(48)78-47-17-11-9-12-18-47)53-52-56(61)64-39-65-57(52)71(68-53)45-25-29-69(30-26-45)28-13-7-8-14-31-76-32-15-10-16-33-77-38-51(73)67-55(60(3,4)5)59(75)70-37-46(72)35-49(70)58(74)63-36-42-19-21-43(22-20-42)54-41(2)66-40-79-54/h6,9,11-12,17-24,34,39-40,45-46,49,55,62,72H,1,7-8,10,13-16,25-33,35-38H2,2-5H3,(H,63,74)(H,67,73)(H2,61,64,65)/t46-,49+,55-/m1/s1
InChIKeyOIMAJEMUVKQLRQ-CKCQHBCRSA-N
XLogP9.11
TPSA224.21 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.43
LogP ≤ 59.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139475355
(2R,4S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146744293
(2S,4R)-1-[(2S)-5-[2-[2-[2-[2-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 161273070
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-(4-aminopiperidin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170406701
(2S,4R)-N-[[2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 161018716
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157413810
7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride
CID 172897808
2-[2-[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 138693615
(2S)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167079965
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139531000
(2S,4R)-1-[(2S)-2-[6-[4-(aminomethyl)piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170976196
2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 171774583

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146521623) is (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CCNc1cc(-c2nn(C3CCN(CCCCCCOCCCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OIMAJEMUVKQLRQ-CKCQHBCRSA-N. The full InChI is InChI=1S/C60H79N11O7S/c1-6-27-62-48-34-44(23-24-50(48)78-47-17-11-9-12-18-47)53-52-56(61)64-39-65-57(52)71(68-53)45-25-29-69(30-26-45)28-13-7-8-14-31-76-32-15-10-16-33-77-38-51(73)67-55(60(3,4)5)59(75)70-37-46(72)35-49(70)58(74)63-36-42-19-21-43(22-20-42)54-41(2)66-40-79-54/h6,9,11-12,17-24,34,39-40,45-46,49,55,62,72H,1,7-8,10,13-16,25-33,35-38H2,2-5H3,(H,63,74)(H,67,73)(H2,61,64,65)/t46-,49+,55-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1098.43 g/mol, XLogP of 9.11, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[5-[6-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146521623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).