(2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H63FN12O5S — CID 164898211

IUPAC(2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC(N3CC(N4CC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)[C@H](F)C4)C3)C2)C(C)(C)C)cc1
InChIInChI=1S/C53H63FN12O5S/c1-31(33-11-13-35(14-12-33)47-32(2)58-30-72-47)59-51(69)43-21-38(67)26-65(43)52(70)48(53(3,4)5)60-44(68)28-62-22-36(23-62)64-24-37(25-64)63-20-19-42(41(54)27-63)66-50-45(49(55)56-29-57-50)46(61-66)34-15-17-40(18-16-34)71-39-9-7-6-8-10-39/h6-18,29-31,36-38,41-43,48,67H,19-28H2,1-5H3,(H,59,69)(H,60,68)(H2,55,56,57)/t31-,38+,41+,42+,43-,48+/m0/s1
InChIKeyHPJDSTBXYWVKFF-YPTWJBRLSA-N
MW999.23 g/mol
LogP5.62
Rot. Bonds14

About (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 164898211) has the molecular formula C53H63FN12O5S and a molecular weight of 999.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID164898211
Molecular FormulaC53H63FN12O5S
Molecular Weight999.23 g/mol
Exact Mass998.47
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC(N3CC(N4CC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)[C@H](F)C4)C3)C2)C(C)(C)C)cc1
InChIInChI=1S/C53H63FN12O5S/c1-31(33-11-13-35(14-12-33)47-32(2)58-30-72-47)59-51(69)43-21-38(67)26-65(43)52(70)48(53(3,4)5)60-44(68)28-62-22-36(23-62)64-24-37(25-64)63-20-19-42(41(54)27-63)66-50-45(49(55)56-29-57-50)46(61-66)34-15-17-40(18-16-34)71-39-9-7-6-8-10-39/h6-18,29-31,36-38,41-43,48,67H,19-28H2,1-5H3,(H,59,69)(H,60,68)(H2,55,56,57)/t31-,38+,41+,42+,43-,48+/m0/s1
InChIKeyHPJDSTBXYWVKFF-YPTWJBRLSA-N
XLogP5.62
TPSA200.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.23
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 164898211) is (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC(N3CC(N4CC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)[C@H](F)C4)C3)C2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HPJDSTBXYWVKFF-YPTWJBRLSA-N. The full InChI is InChI=1S/C53H63FN12O5S/c1-31(33-11-13-35(14-12-33)47-32(2)58-30-72-47)59-51(69)43-21-38(67)26-65(43)52(70)48(53(3,4)5)60-44(68)28-62-22-36(23-62)64-24-37(25-64)63-20-19-42(41(54)27-63)66-50-45(49(55)56-29-57-50)46(61-66)34-15-17-40(18-16-34)71-39-9-7-6-8-10-39/h6-18,29-31,36-38,41-43,48,67H,19-28H2,1-5H3,(H,59,69)(H,60,68)(H2,55,56,57)/t31-,38+,41+,42+,43-,48+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 999.23 g/mol, XLogP of 5.62, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[3-[3-[(3R,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164898211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).