(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-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

C57H71N13O5S — CID 162513223

IUPAC(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-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)N1CC[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/C57H71N13O5S/c1-6-49(73)68-27-25-44(35-68)70-52-46(63-56(70)62-41-14-10-9-11-15-41)34-59-55(65-52)61-42-21-23-43(24-22-42)67-30-28-66(29-31-67)26-13-8-7-12-16-48(72)64-51(57(3,4)5)54(75)69-36-45(71)32-47(69)53(74)58-33-39-17-19-40(20-18-39)50-38(2)60-37-76-50/h6,9-11,14-15,17-24,34,37,44-45,47,51,71H,1,7-8,12-13,16,25-33,35-36H2,2-5H3,(H,58,74)(H,62,63)(H,64,72)(H,59,61,65)/t44-,45+,47-,51+/m0/s1
InChIKeyFXWJQZDZCXGXTI-XSCJKQSPSA-N
MW1050.35 g/mol
LogP7.59
Rot. Bonds20

About (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-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 162513223) has the molecular formula C57H71N13O5S and a molecular weight of 1050.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-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 CID162513223
Molecular FormulaC57H71N13O5S
Molecular Weight1050.35 g/mol
Exact Mass1049.54
IUPAC Name(2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-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)N1CC[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/C57H71N13O5S/c1-6-49(73)68-27-25-44(35-68)70-52-46(63-56(70)62-41-14-10-9-11-15-41)34-59-55(65-52)61-42-21-23-43(24-22-42)67-30-28-66(29-31-67)26-13-8-7-12-16-48(72)64-51(57(3,4)5)54(75)69-36-45(71)32-47(69)53(74)58-33-39-17-19-40(20-18-39)50-38(2)60-37-76-50/h6,9-11,14-15,17-24,34,37,44-45,47,51,71H,1,7-8,12-13,16,25-33,35-36H2,2-5H3,(H,58,74)(H,62,63)(H,64,72)(H,59,61,65)/t44-,45+,47-,51+/m0/s1
InChIKeyFXWJQZDZCXGXTI-XSCJKQSPSA-N
XLogP7.59
TPSA206.08 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.35
LogP ≤ 57.59
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'}

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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-enoylpyrrolidin-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-enoylpyrrolidin-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 162513223) is (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-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-enoylpyrrolidin-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)N1CC[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-enoylpyrrolidin-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 FXWJQZDZCXGXTI-XSCJKQSPSA-N. The full InChI is InChI=1S/C57H71N13O5S/c1-6-49(73)68-27-25-44(35-68)70-52-46(63-56(70)62-41-14-10-9-11-15-41)34-59-55(65-52)61-42-21-23-43(24-22-42)67-30-28-66(29-31-67)26-13-8-7-12-16-48(72)64-51(57(3,4)5)54(75)69-36-45(71)32-47(69)53(74)58-33-39-17-19-40(20-18-39)50-38(2)60-37-76-50/h6,9-11,14-15,17-24,34,37,44-45,47,51,71H,1,7-8,12-13,16,25-33,35-36H2,2-5H3,(H,58,74)(H,62,63)(H,64,72)(H,59,61,65)/t44-,45+,47-,51+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-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 1050.35 g/mol, XLogP of 7.59, 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-enoylpyrrolidin-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 162513223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).