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

C24H23F2N5O — CID 134326925

IUPAC1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(C5CCOCC5)cc4)c3n2)c(F)c1
InChIInChI=1S/C24H23F2N5O/c1-27-12-14-10-18(25)21(19(26)11-14)24-28-13-20-23(29-24)22(31-30-20)17-4-2-15(3-5-17)16-6-8-32-9-7-16/h2-5,10-11,13,16,27H,6-9,12H2,1H3,(H,30,31)
InChIKeyFPSVKLDTJMOSQM-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.58
Rot. Bonds5

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

1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine (PubChem CID 134326925) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
PubChem CID134326925
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(C5CCOCC5)cc4)c3n2)c(F)c1
InChIInChI=1S/C24H23F2N5O/c1-27-12-14-10-18(25)21(19(26)11-14)24-28-13-20-23(29-24)22(31-30-20)17-4-2-15(3-5-17)16-6-8-32-9-7-16/h2-5,10-11,13,16,27H,6-9,12H2,1H3,(H,30,31)
InChIKeyFPSVKLDTJMOSQM-UHFFFAOYSA-N
XLogP4.58
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.58
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-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine (CID 134326925) is 1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine is CNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(C5CCOCC5)cc4)c3n2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The InChIKey is FPSVKLDTJMOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O/c1-27-12-14-10-18(25)21(19(26)11-14)24-28-13-20-23(29-24)22(31-30-20)17-4-2-15(3-5-17)16-6-8-32-9-7-16/h2-5,10-11,13,16,27H,6-9,12H2,1H3,(H,30,31).
What are the key properties of 1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-[3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine has a molecular weight of 435.48 g/mol, XLogP of 4.58, 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-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 134326925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).