(3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C28H22F2N6O2 — CID 137387826

IUPAC(3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc2C1
InChIInChI=1S/C28H22F2N6O2/c29-28(30)10-20(11-28)27(37)36-14-18-2-1-17(9-19(18)15-36)25-34-23-7-8-38-24(23)26(35-25)33-22-5-3-16(4-6-22)21-12-31-32-13-21/h1-9,12-13,20H,10-11,14-15H2,(H,31,32)(H,33,34,35)
InChIKeyYZJOSNGDYSXSPX-UHFFFAOYSA-N
MW512.52 g/mol
LogP5.91
Rot. Bonds5

About (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

(3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 137387826) has the molecular formula C28H22F2N6O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID137387826
Molecular FormulaC28H22F2N6O2
Molecular Weight512.52 g/mol
Exact Mass512.18
IUPAC Name(3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc2C1
InChIInChI=1S/C28H22F2N6O2/c29-28(30)10-20(11-28)27(37)36-14-18-2-1-17(9-19(18)15-36)25-34-23-7-8-38-24(23)26(35-25)33-22-5-3-16(4-6-22)21-12-31-32-13-21/h1-9,12-13,20H,10-11,14-15H2,(H,31,32)(H,33,34,35)
InChIKeyYZJOSNGDYSXSPX-UHFFFAOYSA-N
XLogP5.91
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 137387826) is (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is O=C(C1CC(F)(F)C1)N1Cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is YZJOSNGDYSXSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O2/c29-28(30)10-20(11-28)27(37)36-14-18-2-1-17(9-19(18)15-36)25-34-23-7-8-38-24(23)26(35-25)33-22-5-3-16(4-6-22)21-12-31-32-13-21/h1-9,12-13,20H,10-11,14-15H2,(H,31,32)(H,33,34,35).
What are the key properties of (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
(3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 512.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 137387826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).