1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C20H22N6O2 — CID 86764843

IUPAC1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc3n[nH]c(-c4cccc(OC)c4)c23)C1
InChIInChI=1S/C20H22N6O2/c1-3-16(27)26-9-5-7-14(11-26)23-19-17-18(24-25-20(17)22-12-21-19)13-6-4-8-15(10-13)28-2/h3-4,6,8,10,12,14H,1,5,7,9,11H2,2H3,(H2,21,22,23,24,25)
InChIKeyDHJBGZGONGHXNE-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.62
Rot. Bonds5

About 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86764843) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID86764843
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc3n[nH]c(-c4cccc(OC)c4)c23)C1
InChIInChI=1S/C20H22N6O2/c1-3-16(27)26-9-5-7-14(11-26)23-19-17-18(24-25-20(17)22-12-21-19)13-6-4-8-15(10-13)28-2/h3-4,6,8,10,12,14H,1,5,7,9,11H2,2H3,(H2,21,22,23,24,25)
InChIKeyDHJBGZGONGHXNE-UHFFFAOYSA-N
XLogP2.62
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
1-[3-[[3-(3-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764958
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 167634793
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 152628745
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
3-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 118115903
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
N-[4-amino-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-5-yl]-N-(4-fluorophenyl)formamide
CID 141486974

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 86764843) is 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2ncnc3n[nH]c(-c4cccc(OC)c4)c23)C1.
What is the InChIKey of 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DHJBGZGONGHXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-16(27)26-9-5-7-14(11-26)23-19-17-18(24-25-20(17)22-12-21-19)13-6-4-8-15(10-13)28-2/h3-4,6,8,10,12,14H,1,5,7,9,11H2,2H3,(H2,21,22,23,24,25).
What are the key properties of 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 378.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86764843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).