1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

C25H26N8O2 — CID 170387924

IUPAC1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(C#Cc3ccc4nc(C)[nH]c4c3)c3c(N)ncnc32)C[C@@H]1CCOC
InChIInChI=1S/C25H26N8O2/c1-4-22(34)32-13-18(12-17(32)9-10-35-3)33-25-23(24(26)27-14-28-25)20(31-33)8-6-16-5-7-19-21(11-16)30-15(2)29-19/h4-5,7,11,14,17-18H,1,9-10,12-13H2,2-3H3,(H,29,30)(H2,26,27,28)/t17-,18?/m0/s1
InChIKeyDDYUSECLJRSHBU-ZENAZSQFSA-N
MW470.54 g/mol
LogP2.36
Rot. Bonds5

About 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170387924) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170387924
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(C#Cc3ccc4nc(C)[nH]c4c3)c3c(N)ncnc32)C[C@@H]1CCOC
InChIInChI=1S/C25H26N8O2/c1-4-22(34)32-13-18(12-17(32)9-10-35-3)33-25-23(24(26)27-14-28-25)20(31-33)8-6-16-5-7-19-21(11-16)30-15(2)29-19/h4-5,7,11,14,17-18H,1,9-10,12-13H2,2-3H3,(H,29,30)(H2,26,27,28)/t17-,18?/m0/s1
InChIKeyDDYUSECLJRSHBU-ZENAZSQFSA-N
XLogP2.36
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382085
1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170389518
1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methyl-1H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170392341
1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382344
1-[(2R)-4-[4-amino-3-[2-[6-chloro-1-(difluoromethyl)-2-methylbenzimidazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388672
1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170393528
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382083
1-[(2R)-4-[4-amino-3-[2-(4,6-difluoro-2-methylindazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388288
1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388113
1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175016674
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170521997
1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170387993

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170387924) is 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(C#Cc3ccc4nc(C)[nH]c4c3)c3c(N)ncnc32)C[C@@H]1CCOC.
What is the InChIKey of 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DDYUSECLJRSHBU-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-4-22(34)32-13-18(12-17(32)9-10-35-3)33-25-23(24(26)27-14-28-25)20(31-33)8-6-16-5-7-19-21(11-16)30-15(2)29-19/h4-5,7,11,14,17-18H,1,9-10,12-13H2,2-3H3,(H,29,30)(H2,26,27,28)/t17-,18?/m0/s1.
What are the key properties of 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 470.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170387924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).