5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane

C29H42F2N6O — CID 145295523

IUPAC5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane
SMILESCC.CC.CC.CN1CC=C(c2ccc(C3(Nc4ncc(-c5nnc(C(F)F)o5)cn4)CCC3)cc2)CC1
InChIInChI=1S/C23H24F2N6O.3C2H6/c1-31-11-7-16(8-12-31)15-3-5-18(6-4-15)23(9-2-10-23)28-22-26-13-17(14-27-22)20-29-30-21(32-20)19(24)25;3*1-2/h3-7,13-14,19H,2,8-12H2,1H3,(H,26,27,28);3*1-2H3
InChIKeyPQWWCJKLCRZDEL-UHFFFAOYSA-N
MW528.69 g/mol
LogP7.75
Rot. Bonds6

About 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane (PubChem CID 145295523) has the molecular formula C29H42F2N6O and a molecular weight of 528.69 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane
PubChem CID145295523
Molecular FormulaC29H42F2N6O
Molecular Weight528.69 g/mol
Exact Mass528.34
IUPAC Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane
SMILESCC.CC.CC.CN1CC=C(c2ccc(C3(Nc4ncc(-c5nnc(C(F)F)o5)cn4)CCC3)cc2)CC1
InChIInChI=1S/C23H24F2N6O.3C2H6/c1-31-11-7-16(8-12-31)15-3-5-18(6-4-15)23(9-2-10-23)28-22-26-13-17(14-27-22)20-29-30-21(32-20)19(24)25;3*1-2/h3-7,13-14,19H,2,8-12H2,1H3,(H,26,27,28);3*1-2H3
InChIKeyPQWWCJKLCRZDEL-UHFFFAOYSA-N
XLogP7.75
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane?
The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane (CID 145295523) is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane.
What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane?
The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane is CC.CC.CC.CN1CC=C(c2ccc(C3(Nc4ncc(-c5nnc(C(F)F)o5)cn4)CCC3)cc2)CC1.
What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane?
The InChIKey is PQWWCJKLCRZDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O.3C2H6/c1-31-11-7-16(8-12-31)15-3-5-18(6-4-15)23(9-2-10-23)28-22-26-13-17(14-27-22)20-29-30-21(32-20)19(24)25;3*1-2/h3-7,13-14,19H,2,8-12H2,1H3,(H,26,27,28);3*1-2H3.
What are the key properties of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane?
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane has a molecular weight of 528.69 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]pyrimidin-2-amine;ethane is sourced from PubChem (CID 145295523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).