N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide

C25H24N8O2 — CID 155578948

IUPACN-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide
SMILESC=CC(=O)N(C)C1CC(n2nc(-c3ccc(NC(=O)c4ccccc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24N8O2/c1-3-20(34)32(2)17-11-18(12-17)33-24-21(23(26)28-14-29-24)22(31-33)16-9-10-19(27-13-16)30-25(35)15-7-5-4-6-8-15/h3-10,13-14,17-18H,1,11-12H2,2H3,(H2,26,28,29)(H,27,30,35)
InChIKeyBDBUZEQFEIHTPF-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.07
Rot. Bonds6

About N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide

N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide (PubChem CID 155578948) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide
PubChem CID155578948
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC NameN-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide
SMILESC=CC(=O)N(C)C1CC(n2nc(-c3ccc(NC(=O)c4ccccc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24N8O2/c1-3-20(34)32(2)17-11-18(12-17)33-24-21(23(26)28-14-29-24)22(31-33)16-9-10-19(27-13-16)30-25(35)15-7-5-4-6-8-15/h3-10,13-14,17-18H,1,11-12H2,2H3,(H2,26,28,29)(H,27,30,35)
InChIKeyBDBUZEQFEIHTPF-UHFFFAOYSA-N
XLogP3.07
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.07
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

4-[4-amino-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 118696689
4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide
CID 154170140
N-[4-[4-amino-1-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzamide
CID 138629327
4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 142741834
4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 142732213
5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-N-pyridin-2-ylthiophene-2-carboxamide
CID 155578956
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 159978615
1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one
CID 130271839
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide
CID 155578945
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 78039051

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide (CID 155578948) is N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide is C=CC(=O)N(C)C1CC(n2nc(-c3ccc(NC(=O)c4ccccc4)nc3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide?
The InChIKey is BDBUZEQFEIHTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-3-20(34)32(2)17-11-18(12-17)33-24-21(23(26)28-14-29-24)22(31-33)16-9-10-19(27-13-16)30-25(35)15-7-5-4-6-8-15/h3-10,13-14,17-18H,1,11-12H2,2H3,(H2,26,28,29)(H,27,30,35).
What are the key properties of N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide?
N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide has a molecular weight of 468.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 155578948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).