N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide

C99H104F15N23O3S — CID 158852523

About N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide

N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide (PubChem CID 158852523) has the molecular formula C99H104F15N23O3S and a molecular weight of 1981.12 g/mol. Its IUPAC name is N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide
• PubChem CID: 158852523
• Molecular Formula: C99H104F15N23O3S
• Molecular Weight: 1981.12 g/mol
• Exact Mass: 1979.82
• IUPAC Name: N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide
• SMILES: CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(NS(=O)(=O)CC(F)(F)F)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(Cc4nn[nH]n4)cc3)c2F)C2CC2)cc1.Cc1ccc(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)cn1.NC(=O)Cc1ccc(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)cc1
• InChI: InChI=1S/C26H24F3N5O.C25H31F6N5O2S.C25H25F3N8.C23H24F3N5/c27-26(28,29)20-7-5-19(6-8-20)15-34(21-9-10-21)25-22-11-12-33(24(22)31-16-32-25)14-18-3-1-17(2-4-18)13-23(30)35;1-24(27,28)18-6-2-17(3-7-18)13-36(20-10-11-20)23-21(26)22(33-15-34-23)32-12-16-4-8-19(9-5-16)35-39(37,38)14-25(29,30)31;1-25(27,28)19-8-6-18(7-9-19)14-36(20-10-11-20)24-22(26)23(30-15-31-24)29-13-17-4-2-16(3-5-17)12-21-32-34-35-33-21;1-15-3-4-17(11-27-15)12-28-21-20(24)22(30-14-29-21)31(19-9-10-19)13-16-5-7-18(8-6-16)23(2,25)26/h1-8,11-12,16,21H,9-10,13-15H2,(H2,30,35);2-3,6-7,15-16,19-20,35H,4-5,8-14H2,1H3,(H,32,33,34);2-9,15,20H,10-14H2,1H3,(H,29,30,31)(H,32,33,34,35);3-8,11,14,19H,9-10,12-13H2,1-2H3,(H,28,29,30)
• InChIKey: IZQIKVLPYDOJEY-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 313.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.12
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide (CID 158852523) is N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide is CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(NS(=O)(=O)CC(F)(F)F)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(Cc4nn[nH]n4)cc3)c2F)C2CC2)cc1.Cc1ccc(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)cn1.NC(=O)Cc1ccc(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)cc1.

What is the InChIKey of N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

The InChIKey is IZQIKVLPYDOJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O.C25H31F6N5O2S.C25H25F3N8.C23H24F3N5/c27-26(28,29)20-7-5-19(6-8-20)15-34(21-9-10-21)25-22-11-12-33(24(22)31-16-32-25)14-18-3-1-17(2-4-18)13-23(30)35;1-24(27,28)18-6-2-17(3-7-18)13-36(20-10-11-20)23-21(26)22(33-15-34-23)32-12-16-4-8-19(9-5-16)35-39(37,38)14-25(29,30)31;1-25(27,28)19-8-6-18(7-9-19)14-36(20-10-11-20)24-22(26)23(30-15-31-24)29-13-17-4-2-16(3-5-17)12-21-32-34-35-33-21;1-15-3-4-17(11-27-15)12-28-21-20(24)22(30-14-29-21)31(19-9-10-19)13-16-5-7-18(8-6-16)23(2,25)26/h1-8,11-12,16,21H,9-10,13-15H2,(H2,30,35);2-3,6-7,15-16,19-20,35H,4-5,8-14H2,1H3,(H,32,33,34);2-9,15,20H,10-14H2,1H3,(H,29,30,31)(H,32,33,34,35);3-8,11,14,19H,9-10,12-13H2,1-2H3,(H,28,29,30).

What are the key properties of N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide has a molecular weight of 1981.12 g/mol, XLogP of 19.87, 37 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine;2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 158852523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).