(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H73N13O5S — CID 162513221

IUPAC(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)nc32)C1
InChIInChI=1S/C58H73N13O5S/c1-6-50(74)69-28-14-17-45(36-69)71-53-47(64-57(71)63-42-15-10-9-11-16-42)35-60-56(66-53)62-43-23-25-44(26-24-43)68-31-29-67(30-32-68)27-13-8-7-12-18-49(73)65-52(58(3,4)5)55(76)70-37-46(72)33-48(70)54(75)59-34-40-19-21-41(22-20-40)51-39(2)61-38-77-51/h6,9-11,15-16,19-26,35,38,45-46,48,52,72H,1,7-8,12-14,17-18,27-34,36-37H2,2-5H3,(H,59,75)(H,63,64)(H,65,73)(H,60,62,66)/t45-,46+,48-,52+/m0/s1
InChIKeyCSQRGDCIFDELOJ-XBQJXWJCSA-N
MW1064.37 g/mol
LogP7.98
Rot. Bonds20

About (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162513221) has the molecular formula C58H73N13O5S and a molecular weight of 1064.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162513221
Molecular FormulaC58H73N13O5S
Molecular Weight1064.37 g/mol
Exact Mass1063.56
IUPAC Name(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)nc32)C1
InChIInChI=1S/C58H73N13O5S/c1-6-50(74)69-28-14-17-45(36-69)71-53-47(64-57(71)63-42-15-10-9-11-16-42)35-60-56(66-53)62-43-23-25-44(26-24-43)68-31-29-67(30-32-68)27-13-8-7-12-18-49(73)65-52(58(3,4)5)55(76)70-37-46(72)33-48(70)54(75)59-34-40-19-21-41(22-20-40)51-39(2)61-38-77-51/h6,9-11,15-16,19-26,35,38,45-46,48,52,72H,1,7-8,12-14,17-18,27-34,36-37H2,2-5H3,(H,59,75)(H,63,64)(H,65,73)(H,60,62,66)/t45-,46+,48-,52+/m0/s1
InChIKeyCSQRGDCIFDELOJ-XBQJXWJCSA-N
XLogP7.98
TPSA206.08 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.37
LogP ≤ 57.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162513221) is (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)nc32)C1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CSQRGDCIFDELOJ-XBQJXWJCSA-N. The full InChI is InChI=1S/C58H73N13O5S/c1-6-50(74)69-28-14-17-45(36-69)71-53-47(64-57(71)63-42-15-10-9-11-16-42)35-60-56(66-53)62-43-23-25-44(26-24-43)68-31-29-67(30-32-68)27-13-8-7-12-18-49(73)65-52(58(3,4)5)55(76)70-37-46(72)33-48(70)54(75)59-34-40-19-21-41(22-20-40)51-39(2)61-38-77-51/h6,9-11,15-16,19-26,35,38,45-46,48,52,72H,1,7-8,12-14,17-18,27-34,36-37H2,2-5H3,(H,59,75)(H,63,64)(H,65,73)(H,60,62,66)/t45-,46+,48-,52+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1064.37 g/mol, XLogP of 7.98, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162513221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).