1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C23H23N9O2 — CID 155561310

IUPAC1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H23N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h3,6-9,12-13,17H,1,4-5,10-11H2,2H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyCKAJNPCKXKPZBT-QGZVFWFLSA-N
MW457.50 g/mol
LogP2.21
Rot. Bonds5

About 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155561310) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155561310
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H23N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h3,6-9,12-13,17H,1,4-5,10-11H2,2H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyCKAJNPCKXKPZBT-QGZVFWFLSA-N
XLogP2.21
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155561310) is 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CKAJNPCKXKPZBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h3,6-9,12-13,17H,1,4-5,10-11H2,2H3,(H2,24,25,26)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 457.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155561310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).