(2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H55N11O6S — CID 148838681

IUPAC(2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C49H55N11O6S/c1-6-39(62)55-36-22-32(16-17-38(36)66-35-10-8-7-9-11-35)42-41-45(50)52-27-53-46(41)60(57-42)33-18-20-58(21-19-33)26-40(63)56-44(49(3,4)5)48(65)59-25-34(61)23-37(59)47(64)51-24-30-12-14-31(15-13-30)43-29(2)54-28-67-43/h6-17,22,27-28,33-34,37,44,61H,1,18-21,23-26H2,2-5H3,(H,51,64)(H,55,62)(H,56,63)(H2,50,52,53)/t34-,37+,44-/m0/s1
InChIKeyOVCGHYOSRVGRMJ-RQWACUIYSA-N
MW926.12 g/mol
LogP5.87
Rot. Bonds14

About (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 148838681) has the molecular formula C49H55N11O6S and a molecular weight of 926.12 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID148838681
Molecular FormulaC49H55N11O6S
Molecular Weight926.12 g/mol
Exact Mass925.41
IUPAC Name(2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(-c2nn(C3CCN(CC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C49H55N11O6S/c1-6-39(62)55-36-22-32(16-17-38(36)66-35-10-8-7-9-11-35)42-41-45(50)52-27-53-46(41)60(57-42)33-18-20-58(21-19-33)26-40(63)56-44(49(3,4)5)48(65)59-25-34(61)23-37(59)47(64)51-24-30-12-14-31(15-13-30)43-29(2)54-28-67-43/h6-17,22,27-28,33-34,37,44,61H,1,18-21,23-26H2,2-5H3,(H,51,64)(H,55,62)(H,56,63)(H2,50,52,53)/t34-,37+,44-/m0/s1
InChIKeyOVCGHYOSRVGRMJ-RQWACUIYSA-N
XLogP5.87
TPSA222.82 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.12
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-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 (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 148838681) is (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-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 (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cc(-c2nn(C3CCN(CC(=O)N[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.
What is the InChIKey of (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OVCGHYOSRVGRMJ-RQWACUIYSA-N. The full InChI is InChI=1S/C49H55N11O6S/c1-6-39(62)55-36-22-32(16-17-38(36)66-35-10-8-7-9-11-35)42-41-45(50)52-27-53-46(41)60(57-42)33-18-20-58(21-19-33)26-40(63)56-44(49(3,4)5)48(65)59-25-34(61)23-37(59)47(64)51-24-30-12-14-31(15-13-30)43-29(2)54-28-67-43/h6-17,22,27-28,33-34,37,44,61H,1,18-21,23-26H2,2-5H3,(H,51,64)(H,55,62)(H,56,63)(H2,50,52,53)/t34-,37+,44-/m0/s1.
What are the key properties of (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 926.12 g/mol, XLogP of 5.87, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 148838681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).