N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine

C25H28FN7 — CID 175139718

IUPACN-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCc3ccc(F)cc3)nc(C=Cc3nc(C)c(C)nc3C)nc12
InChIInChI=1S/C25H28FN7/c1-6-7-21-23-24(33(5)32-21)25(27-14-18-8-10-19(26)11-9-18)31-22(30-23)13-12-20-17(4)28-15(2)16(3)29-20/h8-13H,6-7,14H2,1-5H3,(H,27,30,31)
InChIKeyYWNWEQVQJDFNMU-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.95
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine

N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 175139718) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID175139718
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC NameN-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCc3ccc(F)cc3)nc(C=Cc3nc(C)c(C)nc3C)nc12
InChIInChI=1S/C25H28FN7/c1-6-7-21-23-24(33(5)32-21)25(27-14-18-8-10-19(26)11-9-18)31-22(30-23)13-12-20-17(4)28-15(2)16(3)29-20/h8-13H,6-7,14H2,1-5H3,(H,27,30,31)
InChIKeyYWNWEQVQJDFNMU-UHFFFAOYSA-N
XLogP4.95
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 175139718) is N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCCc1nn(C)c2c(NCc3ccc(F)cc3)nc(C=Cc3nc(C)c(C)nc3C)nc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YWNWEQVQJDFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7/c1-6-7-21-23-24(33(5)32-21)25(27-14-18-8-10-19(26)11-9-18)31-22(30-23)13-12-20-17(4)28-15(2)16(3)29-20/h8-13H,6-7,14H2,1-5H3,(H,27,30,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 445.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-5-[2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 175139718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).