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

C24H23FN6O2 — CID 162718172

IUPACN-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(C(C)n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H23FN6O2/c1-4-20(32)27-12-15-6-5-7-16(10-15)14(2)31-24-21(23(26)28-13-29-24)22(30-31)17-8-9-19(33-3)18(25)11-17/h4-11,13-14H,1,12H2,2-3H3,(H,27,32)(H2,26,28,29)
InChIKeyKIFBQZAPNOXICN-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.63
Rot. Bonds7

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

N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide (PubChem CID 162718172) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide
PubChem CID162718172
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC NameN-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(C(C)n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H23FN6O2/c1-4-20(32)27-12-15-6-5-7-16(10-15)14(2)31-24-21(23(26)28-13-29-24)22(30-31)17-8-9-19(33-3)18(25)11-17/h4-11,13-14H,1,12H2,2-3H3,(H,27,32)(H2,26,28,29)
InChIKeyKIFBQZAPNOXICN-UHFFFAOYSA-N
XLogP3.63
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.63
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-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide (CID 162718172) is N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(C(C)n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide?
The InChIKey is KIFBQZAPNOXICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-4-20(32)27-12-15-6-5-7-16(10-15)14(2)31-24-21(23(26)28-13-29-24)22(30-31)17-8-9-19(33-3)18(25)11-17/h4-11,13-14H,1,12H2,2-3H3,(H,27,32)(H2,26,28,29).
What are the key properties of N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide?
N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 162718172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).