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

C27H25N7O2 — CID 138629327

IUPACN-[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
SMILESC=CC(=O)N1CC2CC1C(n1nc(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C27H25N7O2/c1-2-22(35)33-14-16-12-20(33)21(13-16)34-26-23(25(28)29-15-30-26)24(32-34)17-8-10-19(11-9-17)31-27(36)18-6-4-3-5-7-18/h2-11,15-16,20-21H,1,12-14H2,(H,31,36)(H2,28,29,30)
InChIKeyOTMRTKWCANGJMN-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.68
Rot. Bonds5

About 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

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 (PubChem CID 138629327) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID138629327
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC NameN-[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
SMILESC=CC(=O)N1CC2CC1C(n1nc(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc31)C2
InChIInChI=1S/C27H25N7O2/c1-2-22(35)33-14-16-12-20(33)21(13-16)34-26-23(25(28)29-15-30-26)24(32-34)17-8-10-19(11-9-17)31-27(36)18-6-4-3-5-7-18/h2-11,15-16,20-21H,1,12-14H2,(H,31,36)(H2,28,29,30)
InChIKeyOTMRTKWCANGJMN-UHFFFAOYSA-N
XLogP3.68
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 138629405
4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 139452604
tert-butyl 6-[4-amino-3-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660519
tert-butyl 6-[4-amino-3-[4-[[2-(dimethylamino)phenyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660389
tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629392
N-[4-[4-amino-1-(2-azabicyclo[2.2.1]heptan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]pyridine-2-carboxamide
CID 138629362
tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660163
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
1-[(3R)-3-[4-amino-3-(4-anilinophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159753157
4-[4-amino-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 118696689
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2CC1C(n1nc(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc31)C2.
What is the InChIKey of 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?
The InChIKey is OTMRTKWCANGJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-2-22(35)33-14-16-12-20(33)21(13-16)34-26-23(25(28)29-15-30-26)24(32-34)17-8-10-19(11-9-17)31-27(36)18-6-4-3-5-7-18/h2-11,15-16,20-21H,1,12-14H2,(H,31,36)(H2,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 479.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138629327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).