N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide

C18H19F3N6O — CID 56602830

IUPACN-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)C(F)(F)F)c3ncnc(N)c23)cc1
InChIInChI=1S/C18H19F3N6O/c1-10-4-6-11(7-5-10)13-12-14(22)24-9-25-15(12)27(26-13)17(2,3)8-23-16(28)18(19,20)21/h4-7,9H,8H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyPDMIAOAHLKGAOY-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.80
Rot. Bonds4

About N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 56602830) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
PubChem CID56602830
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC NameN-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)C(F)(F)F)c3ncnc(N)c23)cc1
InChIInChI=1S/C18H19F3N6O/c1-10-4-6-11(7-5-10)13-12-14(22)24-9-25-15(12)27(26-13)17(2,3)8-23-16(28)18(19,20)21/h4-7,9H,8H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyPDMIAOAHLKGAOY-UHFFFAOYSA-N
XLogP2.80
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 56602830) is N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide is Cc1ccc(-c2nn(C(C)(C)CNC(=O)C(F)(F)F)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is PDMIAOAHLKGAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-10-4-6-11(7-5-10)13-12-14(22)24-9-25-15(12)27(26-13)17(2,3)8-23-16(28)18(19,20)21/h4-7,9H,8H2,1-3H3,(H,23,28)(H2,22,24,25).
What are the key properties of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 392.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 56602830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).