4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

C26H23N9O2 — CID 118692432

IUPAC4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
SMILESN#CC1(C(=O)N2CC[C@@H](n3nc(-c4ccc(C(=O)Nc5ccccn5)cc4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C26H23N9O2/c27-14-26(9-10-26)25(37)34-12-8-18(13-34)35-23-20(22(28)30-15-31-23)21(33-35)16-4-6-17(7-5-16)24(36)32-19-3-1-2-11-29-19/h1-7,11,15,18H,8-10,12-13H2,(H2,28,30,31)(H,29,32,36)/t18-/m1/s1
InChIKeyYNGQLWPMKAWXIL-GOSISDBHSA-N
MW493.53 g/mol
LogP2.80
Rot. Bonds5

About 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 118692432) has the molecular formula C26H23N9O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID118692432
Molecular FormulaC26H23N9O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
SMILESN#CC1(C(=O)N2CC[C@@H](n3nc(-c4ccc(C(=O)Nc5ccccn5)cc4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C26H23N9O2/c27-14-26(9-10-26)25(37)34-12-8-18(13-34)35-23-20(22(28)30-15-31-23)21(33-35)16-4-6-17(7-5-16)24(36)32-19-3-1-2-11-29-19/h1-7,11,15,18H,8-10,12-13H2,(H2,28,30,31)(H,29,32,36)/t18-/m1/s1
InChIKeyYNGQLWPMKAWXIL-GOSISDBHSA-N
XLogP2.80
TPSA155.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(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
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
4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 145011044
4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid
CID 158977884
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
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
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-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;hydrochloride
CID 138629394
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-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (CID 118692432) is 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is N#CC1(C(=O)N2CC[C@@H](n3nc(-c4ccc(C(=O)Nc5ccccn5)cc4)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is YNGQLWPMKAWXIL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23N9O2/c27-14-26(9-10-26)25(37)34-12-8-18(13-34)35-23-20(22(28)30-15-31-23)21(33-35)16-4-6-17(7-5-16)24(36)32-19-3-1-2-11-29-19/h1-7,11,15,18H,8-10,12-13H2,(H2,28,30,31)(H,29,32,36)/t18-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 493.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-(1-cyanocyclopropanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 118692432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).