5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine

C26H30F2N6O — CID 145295858

IUPAC5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine
SMILESFC(F)C1=NN=C(c2cnc(NC3(c4ccc(C5CCN(C6COC6)CC5)cc4)CCC3)nc2)C1
InChIInChI=1S/C26H30F2N6O/c27-24(28)23-12-22(32-33-23)19-13-29-25(30-14-19)31-26(8-1-9-26)20-4-2-17(3-5-20)18-6-10-34(11-7-18)21-15-35-16-21/h2-5,13-14,18,21,24H,1,6-12,15-16H2,(H,29,30,31)
InChIKeyCNQJVPZVEAOHQD-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.36
Rot. Bonds7

About 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine

5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine (PubChem CID 145295858) has the molecular formula C26H30F2N6O and a molecular weight of 480.56 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine
PubChem CID145295858
Molecular FormulaC26H30F2N6O
Molecular Weight480.56 g/mol
Exact Mass480.24
IUPAC Name5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine
SMILESFC(F)C1=NN=C(c2cnc(NC3(c4ccc(C5CCN(C6COC6)CC5)cc4)CCC3)nc2)C1
InChIInChI=1S/C26H30F2N6O/c27-24(28)23-12-22(32-33-23)19-13-29-25(30-14-19)31-26(8-1-9-26)20-4-2-17(3-5-20)18-6-10-34(11-7-18)21-15-35-16-21/h2-5,13-14,18,21,24H,1,6-12,15-16H2,(H,29,30,31)
InChIKeyCNQJVPZVEAOHQD-UHFFFAOYSA-N
XLogP4.36
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine (CID 145295858) is 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine is FC(F)C1=NN=C(c2cnc(NC3(c4ccc(C5CCN(C6COC6)CC5)cc4)CCC3)nc2)C1.
What is the InChIKey of 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine?
The InChIKey is CNQJVPZVEAOHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O/c27-24(28)23-12-22(32-33-23)19-13-29-25(30-14-19)31-26(8-1-9-26)20-4-2-17(3-5-20)18-6-10-34(11-7-18)21-15-35-16-21/h2-5,13-14,18,21,24H,1,6-12,15-16H2,(H,29,30,31).
What are the key properties of 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine?
5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine has a molecular weight of 480.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-N-[1-[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]cyclobutyl]pyrimidin-2-amine is sourced from PubChem (CID 145295858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).