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

C23H20ClFN6O2 — CID 118063210

IUPACN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)Cc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6O2/c1-2-19(33)30(12-14-3-6-16(25)7-4-14)9-10-31-23-20(22(26)27-13-28-23)21(29-31)15-5-8-17(24)18(32)11-15/h2-8,11,13,32H,1,9-10,12H2,(H2,26,27,28)
InChIKeyKIMFFVGKZYODNI-UHFFFAOYSA-N
MW466.90 g/mol
LogP3.79
Rot. Bonds7

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

N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide (PubChem CID 118063210) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
PubChem CID118063210
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC NameN-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)Cc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6O2/c1-2-19(33)30(12-14-3-6-16(25)7-4-14)9-10-31-23-20(22(26)27-13-28-23)21(29-31)15-5-8-17(24)18(32)11-15/h2-8,11,13,32H,1,9-10,12H2,(H2,26,27,28)
InChIKeyKIMFFVGKZYODNI-UHFFFAOYSA-N
XLogP3.79
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 53.79
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-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide (CID 118063210) is N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide is C=CC(=O)N(CCn1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is KIMFFVGKZYODNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c1-2-19(33)30(12-14-3-6-16(25)7-4-14)9-10-31-23-20(22(26)27-13-28-23)21(29-31)15-5-8-17(24)18(32)11-15/h2-8,11,13,32H,1,9-10,12H2,(H2,26,27,28).
What are the key properties of N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide?
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 466.90 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 118063210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).