(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]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-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169225987) has the molecular formula C56H70N14O6S and a molecular weight of 1067.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]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-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID	169225987
Molecular Formula	C56H70N14O6S
Molecular Weight	1067.33 g/mol
Exact Mass	1066.53
IUPAC Name	(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CN(C6CN(CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)C5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChI	InChI=1S/C56H70N14O6S/c1-8-20-69-52(74)43-27-58-54(63-50(43)70(69)46-11-9-10-45(61-46)56(6,7)76)60-38-16-18-39(19-17-38)65-21-23-66(24-22-65)41-30-67(31-41)40-28-64(29-40)33-47(72)62-49(55(3,4)5)53(75)68-32-42(71)25-44(68)51(73)57-26-36-12-14-37(15-13-36)48-35(2)59-34-77-48/h8-19,27,34,40-42,44,49,71,76H,1,20-26,28-33H2,2-7H3,(H,57,73)(H,62,72)(H,58,60,63)/t42-,44+,49-/m1/s1
InChIKey	GVJRXTBAXOQPCU-HVXOEICGSA-N
XLogP	3.87
TPSA	222.45 Å²
H-Bond Donors	5
H-Bond Acceptors	18
Rotatable Bonds	17
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.33
LogP ≤ 5	3.87
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': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]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-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 169225987) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]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-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]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-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CN(C6CN(CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)C5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GVJRXTBAXOQPCU-HVXOEICGSA-N. The full InChI is InChI=1S/C56H70N14O6S/c1-8-20-69-52(74)43-27-58-54(63-50(43)70(69)46-11-9-10-45(61-46)56(6,7)76)60-38-16-18-39(19-17-38)65-21-23-66(24-22-65)41-30-67(31-41)40-28-64(29-40)33-47(72)62-49(55(3,4)5)53(75)68-32-42(71)25-44(68)51(73)57-26-36-12-14-37(15-13-36)48-35(2)59-34-77-48/h8-19,27,34,40-42,44,49,71,76H,1,20-26,28-33H2,2-7H3,(H,57,73)(H,62,72)(H,58,60,63)/t42-,44+,49-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[3-[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]azetidin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169225987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).