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

C59H75N13O5S — CID 162513222

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

(2S,4R)-1-[(2S)-2-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162513222) has the molecular formula C59H75N13O5S and a molecular weight of 1078.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162513222
• Molecular Formula: C59H75N13O5S
• Molecular Weight: 1078.40 g/mol
• Exact Mass: 1077.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCCC(=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
• InChI: InChI=1S/C59H75N13O5S/c1-6-51(75)70-29-15-18-46(37-70)72-54-48(65-58(72)64-43-16-11-10-12-17-43)36-61-57(67-54)63-44-24-26-45(27-25-44)69-32-30-68(31-33-69)28-14-9-7-8-13-19-50(74)66-53(59(3,4)5)56(77)71-38-47(73)34-49(71)55(76)60-35-41-20-22-42(23-21-41)52-40(2)62-39-78-52/h6,10-12,16-17,20-27,36,39,46-47,49,53,73H,1,7-9,13-15,18-19,28-35,37-38H2,2-5H3,(H,60,76)(H,64,65)(H,66,74)(H,61,63,67)/t46-,47+,49-,53+/m0/s1
• InChIKey: WSSNDQVXHFXMID-APOZONLHSA-N
• XLogP: 8.37
• TPSA: 206.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.40
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162513222) is (2S,4R)-1-[(2S)-2-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-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-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-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(CCCCCCCC(=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-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WSSNDQVXHFXMID-APOZONLHSA-N. The full InChI is InChI=1S/C59H75N13O5S/c1-6-51(75)70-29-15-18-46(37-70)72-54-48(65-58(72)64-43-16-11-10-12-17-43)36-61-57(67-54)63-44-24-26-45(27-25-44)69-32-30-68(31-33-69)28-14-9-7-8-13-19-50(74)66-53(59(3,4)5)56(77)71-38-47(73)34-49(71)55(76)60-35-41-20-22-42(23-21-41)52-40(2)62-39-78-52/h6,10-12,16-17,20-27,36,39,46-47,49,53,73H,1,7-9,13-15,18-19,28-35,37-38H2,2-5H3,(H,60,76)(H,64,65)(H,66,74)(H,61,63,67)/t46-,47+,49-,53+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1078.40 g/mol, XLogP of 8.37, 21 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-[8-[4-[4-[[8-anilino-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162513222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).