N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide

C22H20N6O3 — CID 162674901

IUPACN-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc2c(-c3cc(OC)cc(OC)c3)[nH]nc2n1
InChIInChI=1S/C22H20N6O3/c1-4-19(29)24-17-7-5-6-8-18(17)25-22-23-12-16-20(27-28-21(16)26-22)13-9-14(30-2)11-15(10-13)31-3/h4-12H,1H2,2-3H3,(H,24,29)(H2,23,25,26,27,28)
InChIKeyHHQZPBLOWHSYQJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.91
Rot. Bonds7

About N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide

N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide (PubChem CID 162674901) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide
PubChem CID162674901
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc2c(-c3cc(OC)cc(OC)c3)[nH]nc2n1
InChIInChI=1S/C22H20N6O3/c1-4-19(29)24-17-7-5-6-8-18(17)25-22-23-12-16-20(27-28-21(16)26-22)13-9-14(30-2)11-15(10-13)31-3/h4-12H,1H2,2-3H3,(H,24,29)(H2,23,25,26,27,28)
InChIKeyHHQZPBLOWHSYQJ-UHFFFAOYSA-N
XLogP3.91
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide (CID 162674901) is N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(-c3cc(OC)cc(OC)c3)[nH]nc2n1.
What is the InChIKey of N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HHQZPBLOWHSYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-4-19(29)24-17-7-5-6-8-18(17)25-22-23-12-16-20(27-28-21(16)26-22)13-9-14(30-2)11-15(10-13)31-3/h4-12H,1H2,2-3H3,(H,24,29)(H2,23,25,26,27,28).
What are the key properties of N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide has a molecular weight of 416.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,5-dimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162674901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).