1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine

C20H17F2N5O — CID 134326540

IUPAC1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(OC)cc4)c3n2)c(F)c1
InChIInChI=1S/C20H17F2N5O/c1-23-9-11-7-14(21)17(15(22)8-11)20-24-10-16-19(25-20)18(27-26-16)12-3-5-13(28-2)6-4-12/h3-8,10,23H,9H2,1-2H3,(H,26,27)
InChIKeyQBKKJVZTHKIYOV-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.69
Rot. Bonds5

About 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine (PubChem CID 134326540) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
PubChem CID134326540
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(OC)cc4)c3n2)c(F)c1
InChIInChI=1S/C20H17F2N5O/c1-23-9-11-7-14(21)17(15(22)8-11)20-24-10-16-19(25-20)18(27-26-16)12-3-5-13(28-2)6-4-12/h3-8,10,23H,9H2,1-2H3,(H,26,27)
InChIKeyQBKKJVZTHKIYOV-UHFFFAOYSA-N
XLogP3.69
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine (CID 134326540) is 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine is CNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(OC)cc4)c3n2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The InChIKey is QBKKJVZTHKIYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-23-9-11-7-14(21)17(15(22)8-11)20-24-10-16-19(25-20)18(27-26-16)12-3-5-13(28-2)6-4-12/h3-8,10,23H,9H2,1-2H3,(H,26,27).
What are the key properties of 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine has a molecular weight of 381.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[3-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 134326540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).