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

C26H26N8O2 — CID 118692369

IUPAC4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESC=C(C)C(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N8O2/c1-15(2)26(36)33-11-9-19(13-33)34-24-21(23(27)29-14-30-24)22(32-34)17-4-6-18(7-5-17)25(35)31-20-12-16(3)8-10-28-20/h4-8,10,12,14,19H,1,9,11,13H2,2-3H3,(H2,27,29,30)(H,28,31,35)
InChIKeyKBRQBVRGTHZLAI-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.38
Rot. Bonds5

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

4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 118692369) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID118692369
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESC=C(C)C(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N8O2/c1-15(2)26(36)33-11-9-19(13-33)34-24-21(23(27)29-14-30-24)22(32-34)17-4-6-18(7-5-17)25(35)31-20-12-16(3)8-10-28-20/h4-8,10,12,14,19H,1,9,11,13H2,2-3H3,(H2,27,29,30)(H,28,31,35)
InChIKeyKBRQBVRGTHZLAI-UHFFFAOYSA-N
XLogP3.38
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.38
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-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395
4-[4-amino-1-[1-[(E)-pent-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692423
4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 161215730
4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 175067422
4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123421452
4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 123388437
4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862
1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 162718160
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-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223114
4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118692435
4-[4-amino-1-[1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222802

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 118692369) is 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is C=C(C)C(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is KBRQBVRGTHZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-15(2)26(36)33-11-9-19(13-33)34-24-21(23(27)29-14-30-24)22(32-34)17-4-6-18(7-5-17)25(35)31-20-12-16(3)8-10-28-20/h4-8,10,12,14,19H,1,9,11,13H2,2-3H3,(H2,27,29,30)(H,28,31,35).
What are the key properties of 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?
4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 482.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118692369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).