1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane

C24H31F3N4 — CID 165396232

IUPAC1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane
SMILESCC(F)F.Cc1cc(-c2nc(N3CCC3)nc3c2CCC3(C)F)ccc1C1(N)CCC1
InChIInChI=1S/C22H27FN4.C2H4F2/c1-14-13-15(5-6-17(14)22(24)8-3-9-22)18-16-7-10-21(2,23)19(16)26-20(25-18)27-11-4-12-27;1-2(3)4/h5-6,13H,3-4,7-12,24H2,1-2H3;2H,1H3
InChIKeyJZSYJXHGKSTKEK-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.40
Rot. Bonds3

About 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane

1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane (PubChem CID 165396232) has the molecular formula C24H31F3N4 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane.

Molecular Properties

Compound Name1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane
PubChem CID165396232
Molecular FormulaC24H31F3N4
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Name1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane
SMILESCC(F)F.Cc1cc(-c2nc(N3CCC3)nc3c2CCC3(C)F)ccc1C1(N)CCC1
InChIInChI=1S/C22H27FN4.C2H4F2/c1-14-13-15(5-6-17(14)22(24)8-3-9-22)18-16-7-10-21(2,23)19(16)26-20(25-18)27-11-4-12-27;1-2(3)4/h5-6,13H,3-4,7-12,24H2,1-2H3;2H,1H3
InChIKeyJZSYJXHGKSTKEK-UHFFFAOYSA-N
XLogP5.40
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane with MolForge

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Related Compounds

3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine
CID 165396132
acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform
CID 165396674
3-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2-ethylphenyl]oxetan-3-amine
CID 167207585
3-[5-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]thiophen-2-yl]oxetan-3-amine;fluoroform
CID 165396690
5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine
CID 165396731
3-[4-[2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
CID 165396920
4-(3,4-dihydro-1H-isochromen-7-yl)-7,7-difluoro-2-(3-fluoroazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine;S-methylthiohydroxylamine
CID 165396764
5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 165396177
(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2,2-difluoroethanamine
CID 165396065
3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396266
3-[4-[7,7-difluoro-2-[(2S)-2-methylpyrrolidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396646
1-[4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
CID 165395845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane?
The IUPAC name of 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane (CID 165396232) is 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane.
What is the SMILES notation for 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane?
The canonical SMILES for 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane is CC(F)F.Cc1cc(-c2nc(N3CCC3)nc3c2CCC3(C)F)ccc1C1(N)CCC1.
What is the InChIKey of 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane?
The InChIKey is JZSYJXHGKSTKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4.C2H4F2/c1-14-13-15(5-6-17(14)22(24)8-3-9-22)18-16-7-10-21(2,23)19(16)26-20(25-18)27-11-4-12-27;1-2(3)4/h5-6,13H,3-4,7-12,24H2,1-2H3;2H,1H3.
What are the key properties of 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane?
1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane has a molecular weight of 432.53 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane is sourced from PubChem (CID 165396232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).