1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H23N5O — CID 171801921

IUPAC1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C/C=C(\C)Oc1ccc(-c2nn([C@@H](C)CC)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H23N5O/c1-5-7-14(4)26-16-10-8-15(9-11-16)18-17-19(21)22-12-23-20(17)25(24-18)13(3)6-2/h5,7-13H,1,6H2,2-4H3,(H2,21,22,23)/b14-7+/t13-/m0/s1
InChIKeyLKKBQWBXGXGUAB-PZMUVPOTSA-N
MW349.44 g/mol
LogP4.52
Rot. Bonds6

About 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 171801921) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID171801921
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C/C=C(\C)Oc1ccc(-c2nn([C@@H](C)CC)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H23N5O/c1-5-7-14(4)26-16-10-8-15(9-11-16)18-17-19(21)22-12-23-20(17)25(24-18)13(3)6-2/h5,7-13H,1,6H2,2-4H3,(H2,21,22,23)/b14-7+/t13-/m0/s1
InChIKeyLKKBQWBXGXGUAB-PZMUVPOTSA-N
XLogP4.52
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 53345583
3-[4-(oxolan-3-yloxy)phenyl]-1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 123599657
(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide
CID 89056498
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenol
CID 24905287
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenol
CID 24905288
3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 122443103
3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 122661612
N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 167297445
1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254510
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
3-(1-ethoxyindol-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 135357982
2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide
CID 59465117

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 171801921) is 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C/C=C(\C)Oc1ccc(-c2nn([C@@H](C)CC)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LKKBQWBXGXGUAB-PZMUVPOTSA-N. The full InChI is InChI=1S/C20H23N5O/c1-5-7-14(4)26-16-10-8-15(9-11-16)18-17-19(21)22-12-23-20(17)25(24-18)13(3)6-2/h5,7-13H,1,6H2,2-4H3,(H2,21,22,23)/b14-7+/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 349.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171801921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).