(2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C53H65N14O7+ — CID 178085862

About (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 178085862) has the molecular formula C53H65N14O7+ and a molecular weight of 1010.19 g/mol. Its IUPAC name is (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 178085862
• Molecular Formula: C53H65N14O7+
• Molecular Weight: 1010.19 g/mol
• Exact Mass: 1009.52
• IUPAC Name: (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCCOC5=C/[N+](=C/C(C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(C#N)cc6O)C(C)C)N=N5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C53H64N14O7/c1-6-20-66-51(72)41-31-56-52(59-48(41)67(66)46-13-11-12-45(58-46)53(4,5)73)57-38-16-18-39(19-17-38)63-24-22-62(23-25-63)21-9-7-8-10-26-74-47-34-64(61-60-47)33-42(35(2)3)50(71)65-32-40(68)28-43(65)49(70)55-30-37-15-14-36(29-54)27-44(37)69/h6,11-19,27,31,33-35,40,42-43,68,73H,1,7-10,20-26,28,30,32H2,2-5H3,(H2-,55,56,57,59,69,70,72)/p+1/b64-33-/t40-,42?,43+/m1/s1
• InChIKey: KRNBCMYROVKVSQ-NQMJANNMSA-O
• XLogP: 5.22
• TPSA: 254.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.19
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 178085862) is (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCCOC5=C/[N+](=C/C(C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(C#N)cc6O)C(C)C)N=N5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KRNBCMYROVKVSQ-NQMJANNMSA-O. The full InChI is InChI=1S/C53H64N14O7/c1-6-20-66-51(72)41-31-56-52(59-48(41)67(66)46-13-11-12-45(58-46)53(4,5)73)57-38-16-18-39(19-17-38)63-24-22-62(23-25-63)21-9-7-8-10-26-74-47-34-64(61-60-47)33-42(35(2)3)50(71)65-32-40(68)28-43(65)49(70)55-30-37-15-14-36(29-54)27-44(37)69/h6,11-19,27,31,33-35,40,42-43,68,73H,1,7-10,20-26,28,30,32H2,2-5H3,(H2-,55,56,57,59,69,70,72)/p+1/b64-33-/t40-,42?,43+/m1/s1.

What are the key properties of (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1010.19 g/mol, XLogP of 5.22, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-cyano-2-hydroxyphenyl)methyl]-4-hydroxy-1-[2-[(Z)-[4-[6-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]hexoxy]triazol-1-ium-1-ylidene]methyl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178085862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).