N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane

C93H112F13N21O6S3 — CID 161118196

About N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane

N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane (PubChem CID 161118196) has the molecular formula C93H112F13N21O6S3 and a molecular weight of 1963.23 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane
• PubChem CID: 161118196
• Molecular Formula: C93H112F13N21O6S3
• Molecular Weight: 1963.23 g/mol
• Exact Mass: 1961.81
• IUPAC Name: N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane
• SMILES: C.CC(F)(F)c1cc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)ccn1.CC(F)(F)c1ccc(CN(c2ncnc(CC3CC34CCN(S(C)(=O)=O)C4)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CN(S(C)(=O)=O)C3)c2F)C2CC2)nc1.CS(=O)N1C2CCC1CC(CNc1ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c1F)C2
• InChI: InChI=1S/C24H29F4N5OS.C24H25F3N6O.C24H29F3N4O2S.C20H25F3N6O2S.CH4/c1-35(34)33-19-8-9-20(33)11-16(10-19)12-29-22-21(25)23(31-14-30-22)32(18-6-7-18)13-15-2-4-17(5-3-15)24(26,27)28;1-24(26,27)19-10-17(8-9-29-19)13-33(18-6-7-18)23-21(25)22(31-14-32-23)30-12-16-4-2-15(3-5-16)11-20(28)34;1-23(26,27)17-5-3-16(4-6-17)13-31(19-7-8-19)22-21(25)20(28-15-29-22)11-18-12-24(18)9-10-30(14-24)34(2,32)33;1-20(22,23)14-3-4-15(24-8-14)11-29(16-5-6-16)19-17(21)18(26-12-27-19)25-7-13-9-28(10-13)32(2,30)31;/h2-5,14,16,18-20H,6-13H2,1H3,(H,29,30,31);2-5,8-10,14,18H,6-7,11-13H2,1H3,(H2,28,34)(H,30,31,32);3-6,15,18-19H,7-14H2,1-2H3;3-4,8,12-13,16H,5-7,9-11H2,1-2H3,(H,25,26,27);1H4
• InChIKey: UKPFVCWLHZWOAD-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 316.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.23
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane?

The IUPAC name of N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane (CID 161118196) is N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane.

What is the SMILES notation for N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane?

The canonical SMILES for N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane is C.CC(F)(F)c1cc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)ccn1.CC(F)(F)c1ccc(CN(c2ncnc(CC3CC34CCN(S(C)(=O)=O)C4)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CN(S(C)(=O)=O)C3)c2F)C2CC2)nc1.CS(=O)N1C2CCC1CC(CNc1ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c1F)C2.

What is the InChIKey of N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane?

The InChIKey is UKPFVCWLHZWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N5OS.C24H25F3N6O.C24H29F3N4O2S.C20H25F3N6O2S.CH4/c1-35(34)33-19-8-9-20(33)11-16(10-19)12-29-22-21(25)23(31-14-30-22)32(18-6-7-18)13-15-2-4-17(5-3-15)24(26,27)28;1-24(26,27)19-10-17(8-9-29-19)13-33(18-6-7-18)23-21(25)22(31-14-32-23)30-12-16-4-2-15(3-5-16)11-20(28)34;1-23(26,27)17-5-3-16(4-6-17)13-31(19-7-8-19)22-21(25)20(28-15-29-22)11-18-12-24(18)9-10-30(14-24)34(2,32)33;1-20(22,23)14-3-4-15(24-8-14)11-29(16-5-6-16)19-17(21)18(26-12-27-19)25-7-13-9-28(10-13)32(2,30)31;/h2-5,14,16,18-20H,6-13H2,1H3,(H,29,30,31);2-5,8-10,14,18H,6-7,11-13H2,1H3,(H2,28,34)(H,30,31,32);3-6,15,18-19H,7-14H2,1-2H3;3-4,8,12-13,16H,5-7,9-11H2,1-2H3,(H,25,26,27);1H4.

What are the key properties of N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane?

N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane has a molecular weight of 1963.23 g/mol, XLogP of 16.02, 35 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(5-methylsulfonyl-5-azaspiro[2.4]heptan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-(1,1-difluoroethyl)-4-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-5-fluoro-6-N-[(8-methylsulfinyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine;methane is sourced from PubChem (CID 161118196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).