5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C20H17F2N5O2 — CID 90105224

IUPAC5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOc1cc(Nc2nc(-c3c(F)cccc3F)nc3cn[nH]c23)ccc1OC
InChIInChI=1S/C20H17F2N5O2/c1-3-29-16-9-11(7-8-15(16)28-2)24-20-18-14(10-23-27-18)25-19(26-20)17-12(21)5-4-6-13(17)22/h4-10H,3H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeySEYQETDPCDUSIK-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.45
Rot. Bonds6

About 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 90105224) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID90105224
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOc1cc(Nc2nc(-c3c(F)cccc3F)nc3cn[nH]c23)ccc1OC
InChIInChI=1S/C20H17F2N5O2/c1-3-29-16-9-11(7-8-15(16)28-2)24-20-18-14(10-23-27-18)25-19(26-20)17-12(21)5-4-6-13(17)22/h4-10H,3H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeySEYQETDPCDUSIK-UHFFFAOYSA-N
XLogP4.45
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 6539369
CID 6539369
CID 6539371
CID 6539371
CID 9822610
CID 9822610
CID 6539404
CID 6539404
CID 6539409
CID 6539409
CID 6539414
CID 6539414
CID 6539422
CID 6539422
CID 6539433
CID 6539433
CID 6539437
CID 6539437
CID 6539439
CID 6539439
CID 6539443
CID 6539443
CID 9886746
CID 9886746

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 90105224) is 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is CCOc1cc(Nc2nc(-c3c(F)cccc3F)nc3cn[nH]c23)ccc1OC.
What is the InChIKey of 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is SEYQETDPCDUSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-3-29-16-9-11(7-8-15(16)28-2)24-20-18-14(10-23-27-18)25-19(26-20)17-12(21)5-4-6-13(17)22/h4-10H,3H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 397.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 90105224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).