2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine

C25H18F4N6O2 — CID 166164820

IUPAC2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine
SMILESCc1cccc(-c2cnn(-c3nc(N4CC(F)(F)OC(F)(F)C4)c4oc(-c5cccnc5)cc4n3)c2)c1
InChIInChI=1S/C25H18F4N6O2/c1-15-4-2-5-16(8-15)18-11-31-35(12-18)23-32-19-9-20(17-6-3-7-30-10-17)36-21(19)22(33-23)34-13-24(26,27)37-25(28,29)14-34/h2-12H,13-14H2,1H3
InChIKeyFTKPSOSOSCVXIM-UHFFFAOYSA-N
MW510.45 g/mol
LogP5.47
Rot. Bonds4

About 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine

2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine (PubChem CID 166164820) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine
PubChem CID166164820
Molecular FormulaC25H18F4N6O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine
SMILESCc1cccc(-c2cnn(-c3nc(N4CC(F)(F)OC(F)(F)C4)c4oc(-c5cccnc5)cc4n3)c2)c1
InChIInChI=1S/C25H18F4N6O2/c1-15-4-2-5-16(8-15)18-11-31-35(12-18)23-32-19-9-20(17-6-3-7-30-10-17)36-21(19)22(33-23)34-13-24(26,27)37-25(28,29)14-34/h2-12H,13-14H2,1H3
InChIKeyFTKPSOSOSCVXIM-UHFFFAOYSA-N
XLogP5.47
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine (CID 166164820) is 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine is Cc1cccc(-c2cnn(-c3nc(N4CC(F)(F)OC(F)(F)C4)c4oc(-c5cccnc5)cc4n3)c2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine?
The InChIKey is FTKPSOSOSCVXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c1-15-4-2-5-16(8-15)18-11-31-35(12-18)23-32-19-9-20(17-6-3-7-30-10-17)36-21(19)22(33-23)34-13-24(26,27)37-25(28,29)14-34/h2-12H,13-14H2,1H3.
What are the key properties of 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine?
2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine has a molecular weight of 510.45 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)pyrazol-1-yl]-6-pyridin-3-yl-4-(2,2,6,6-tetrafluoromorpholin-4-yl)furo[3,2-d]pyrimidine is sourced from PubChem (CID 166164820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).