(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H79N13O8S — CID 135157135

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCN3CCN(c5ccc(OC6CC(OCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)cc5)CC3)n4C(C)C)n2)CC1
InChIInChI=1S/C60H79N13O8S/c1-38(2)73-49-31-52(66-51-16-19-61-59(67-51)71-20-17-44(78-7)18-21-71)62-33-48(49)65-53(73)35-79-27-26-69-22-24-70(25-23-69)42-12-14-45(15-13-42)81-47-29-46(30-47)80-36-54(75)68-56(60(4,5)6)58(77)72-34-43(74)28-50(72)57(76)63-32-40-8-10-41(11-9-40)55-39(3)64-37-82-55/h8-16,19,31,33,37-38,43-44,46-47,50,56,74H,17-18,20-30,32,34-36H2,1-7H3,(H,63,76)(H,68,75)(H,61,62,66,67)/t43-,46?,47?,50+,56-/m1/s1
InChIKeyQJJWPFOXQJMHEQ-ZVCMAINASA-N
MW1142.44 g/mol
LogP6.67
Rot. Bonds22

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135157135) has the molecular formula C60H79N13O8S and a molecular weight of 1142.44 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID135157135
Molecular FormulaC60H79N13O8S
Molecular Weight1142.44 g/mol
Exact Mass1141.59
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCN3CCN(c5ccc(OC6CC(OCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)cc5)CC3)n4C(C)C)n2)CC1
InChIInChI=1S/C60H79N13O8S/c1-38(2)73-49-31-52(66-51-16-19-61-59(67-51)71-20-17-44(78-7)18-21-71)62-33-48(49)65-53(73)35-79-27-26-69-22-24-70(25-23-69)42-12-14-45(15-13-42)81-47-29-46(30-47)80-36-54(75)68-56(60(4,5)6)58(77)72-34-43(74)28-50(72)57(76)63-32-40-8-10-41(11-9-40)55-39(3)64-37-82-55/h8-16,19,31,33,37-38,43-44,46-47,50,56,74H,17-18,20-30,32,34-36H2,1-7H3,(H,63,76)(H,68,75)(H,61,62,66,67)/t43-,46?,47?,50+,56-/m1/s1
InChIKeyQJJWPFOXQJMHEQ-ZVCMAINASA-N
XLogP6.67
TPSA226.79 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.44
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-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 (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135157135) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCN3CCN(c5ccc(OC6CC(OCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)cc5)CC3)n4C(C)C)n2)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QJJWPFOXQJMHEQ-ZVCMAINASA-N. The full InChI is InChI=1S/C60H79N13O8S/c1-38(2)73-49-31-52(66-51-16-19-61-59(67-51)71-20-17-44(78-7)18-21-71)62-33-48(49)65-53(73)35-79-27-26-69-22-24-70(25-23-69)42-12-14-45(15-13-42)81-47-29-46(30-47)80-36-54(75)68-56(60(4,5)6)58(77)72-34-43(74)28-50(72)57(76)63-32-40-8-10-41(11-9-40)55-39(3)64-37-82-55/h8-16,19,31,33,37-38,43-44,46-47,50,56,74H,17-18,20-30,32,34-36H2,1-7H3,(H,63,76)(H,68,75)(H,61,62,66,67)/t43-,46?,47?,50+,56-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1142.44 g/mol, XLogP of 6.67, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]cyclobutyl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135157135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).