N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide

C23H19ClF2N6O2 — CID 162718168

IUPACN-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)c(Cl)cc1C(C)n1nc(-c2ccc(OC)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19ClF2N6O2/c1-4-19(33)30-17-9-15(25)14(24)8-13(17)11(2)32-23-20(22(27)28-10-29-23)21(31-32)12-5-6-18(34-3)16(26)7-12/h4-11H,1H2,2-3H3,(H,30,33)(H2,27,28,29)
InChIKeyBJGXYHOMDKVBLT-UHFFFAOYSA-N
MW484.89 g/mol
LogP4.75
Rot. Bonds6

About N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide

N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide (PubChem CID 162718168) has the molecular formula C23H19ClF2N6O2 and a molecular weight of 484.89 g/mol. Its IUPAC name is N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide
PubChem CID162718168
Molecular FormulaC23H19ClF2N6O2
Molecular Weight484.89 g/mol
Exact Mass484.12
IUPAC NameN-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)c(Cl)cc1C(C)n1nc(-c2ccc(OC)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19ClF2N6O2/c1-4-19(33)30-17-9-15(25)14(24)8-13(17)11(2)32-23-20(22(27)28-10-29-23)21(31-32)12-5-6-18(34-3)16(26)7-12/h4-11H,1H2,2-3H3,(H,30,33)(H2,27,28,29)
InChIKeyBJGXYHOMDKVBLT-UHFFFAOYSA-N
XLogP4.75
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.75
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide (CID 162718168) is N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)c(Cl)cc1C(C)n1nc(-c2ccc(OC)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide?
The InChIKey is BJGXYHOMDKVBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O2/c1-4-19(33)30-17-9-15(25)14(24)8-13(17)11(2)32-23-20(22(27)28-10-29-23)21(31-32)12-5-6-18(34-3)16(26)7-12/h4-11H,1H2,2-3H3,(H,30,33)(H2,27,28,29).
What are the key properties of N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide?
N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide has a molecular weight of 484.89 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-chloro-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 162718168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).