1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H24N8O — CID 141496727

IUPAC1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C#Cc3cnn(Cc4ccccc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24N8O/c1-2-22(34)31-12-6-9-20(16-31)33-25-23(24(26)27-17-28-25)21(30-33)11-10-19-13-29-32(15-19)14-18-7-4-3-5-8-18/h2-5,7-8,13,15,17,20H,1,6,9,12,14,16H2,(H2,26,27,28)/t20-/m1/s1
InChIKeyBBCURCYMTNPJRY-HXUWFJFHSA-N
MW452.52 g/mol
LogP2.40
Rot. Bonds4

About 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 141496727) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID141496727
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C#Cc3cnn(Cc4ccccc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24N8O/c1-2-22(34)31-12-6-9-20(16-31)33-25-23(24(26)27-17-28-25)21(30-33)11-10-19-13-29-32(15-19)14-18-7-4-3-5-8-18/h2-5,7-8,13,15,17,20H,1,6,9,12,14,16H2,(H2,26,27,28)/t20-/m1/s1
InChIKeyBBCURCYMTNPJRY-HXUWFJFHSA-N
XLogP2.40
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

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1-[(3R)-3-[4-amino-3-(3-phenylmethoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
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1-[(3R)-3-[4-amino-3-(3-piperidin-1-ylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
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CID 141496674
1-[3-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203482

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 141496727) is 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(C#Cc3cnn(Cc4ccccc4)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BBCURCYMTNPJRY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N8O/c1-2-22(34)31-12-6-9-20(16-31)33-25-23(24(26)27-17-28-25)21(30-33)11-10-19-13-29-32(15-19)14-18-7-4-3-5-8-18/h2-5,7-8,13,15,17,20H,1,6,9,12,14,16H2,(H2,26,27,28)/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 141496727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).