4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde

C19H18N6O2 — CID 145010941

IUPAC4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(C=O)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H18N6O2/c1-2-15(27)24-8-7-14(9-24)25-19-16(18(20)21-11-22-19)17(23-25)13-5-3-12(10-26)4-6-13/h2-6,10-11,14H,1,7-9H2,(H2,20,21,22)
InChIKeyUARMKZASMQDHOC-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.85
Rot. Bonds4

About 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde

4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde (PubChem CID 145010941) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde
PubChem CID145010941
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(C=O)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H18N6O2/c1-2-15(27)24-8-7-14(9-24)25-19-16(18(20)21-11-22-19)17(23-25)13-5-3-12(10-26)4-6-13/h2-6,10-11,14H,1,7-9H2,(H2,20,21,22)
InChIKeyUARMKZASMQDHOC-UHFFFAOYSA-N
XLogP1.85
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 78137211
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
1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 171358507
1-[(3R)-3-[4-amino-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 71450151
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
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 137148297
1-[(3R)-3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 136930729
1-[3-[4-amino-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 144847051
1-[(3S)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 169442354
1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290684

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde?
The IUPAC name of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde (CID 145010941) is 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde.
What is the SMILES notation for 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde?
The canonical SMILES for 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde is C=CC(=O)N1CCC(n2nc(-c3ccc(C=O)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde?
The InChIKey is UARMKZASMQDHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-2-15(27)24-8-7-14(9-24)25-19-16(18(20)21-11-22-19)17(23-25)13-5-3-12(10-26)4-6-13/h2-6,10-11,14H,1,7-9H2,(H2,20,21,22).
What are the key properties of 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde?
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde has a molecular weight of 362.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde is sourced from PubChem (CID 145010941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).