4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one

C25H25N7O2 — CID 123163278

IUPAC4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESNCC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7O2/c26-13-4-7-21(33)31-14-12-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-5-2-1-3-6-19/h1-11,16,18H,12-15,26H2,(H2,27,28,29)
InChIKeyQIWHPEMKHCUKSN-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.16
Rot. Bonds6

About 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one

4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 123163278) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID123163278
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESNCC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7O2/c26-13-4-7-21(33)31-14-12-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-5-2-1-3-6-19/h1-11,16,18H,12-15,26H2,(H2,27,28,29)
InChIKeyQIWHPEMKHCUKSN-UHFFFAOYSA-N
XLogP3.16
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclopropylamino)but-2-en-1-one
CID 71208832
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208970
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one
CID 71208457
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208972
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
CID 71208599
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
CID 71208499
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 71208165
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(propan-2-yl)amino]but-2-en-1-one
CID 71208097
tert-butyl N-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-cyclopropylcarbamate
CID 123684622
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
CID 71208810
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
CID 71208984
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208753

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 123163278) is 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one is NCC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is QIWHPEMKHCUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c26-13-4-7-21(33)31-14-12-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-5-2-1-3-6-19/h1-11,16,18H,12-15,26H2,(H2,27,28,29).
What are the key properties of 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 123163278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).