2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

C124H142F16N28O5S2 — CID 158556989

About 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 158556989) has the molecular formula C124H142F16N28O5S2 and a molecular weight of 2472.79 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
• PubChem CID: 158556989
• Molecular Formula: C124H142F16N28O5S2
• Molecular Weight: 2472.79 g/mol
• Exact Mass: 2471.09
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
• SMILES: C#Cc1ccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CNS(C)(=O)=O)CCCCC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(CC#N)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(Cc4nn[nH]n4)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)c2F)C2CC2)cc1
• InChI: InChI=1S/C25H31F3N8.C25H34F3N5O2S.C25H30F3N5.C25H24FN5O.C24H23F6N5O2S/c1-25(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;1-24(27,28)19-8-6-18(7-9-19)14-33(20-10-11-20)23-21(26)22(30-17-31-23)29-15-25(12-4-3-5-13-25)16-32-36(2,34)35;1-25(27,28)20-8-6-19(7-9-20)15-33(21-10-11-21)24-22(26)23(31-16-32-24)30-14-18-4-2-17(3-5-18)12-13-29;1-2-17-3-9-20(10-4-17)15-31(21-11-12-21)25-23(26)24(29-16-30-25)28-14-19-7-5-18(6-8-19)13-22(27)32;1-23(26,27)17-6-2-16(3-7-17)13-35(19-10-11-19)22-20(25)21(32-14-33-22)31-12-15-4-8-18(9-5-15)34-38(36,37)24(28,29)30/h6-9,15-17,20H,2-5,10-14H2,1H3,(H,29,30,31)(H,32,33,34,35);6-9,17,20,32H,3-5,10-16H2,1-2H3,(H,29,30,31);6-9,16-18,21H,2-5,10-12,14-15H2,1H3,(H,30,31,32);1,3-10,16,21H,11-15H2,(H2,27,32)(H,28,29,30);2-9,14,19,34H,10-13H2,1H3,(H,31,32,33)
• InChIKey: HQKLYIKFZUZHAM-UHFFFAOYSA-N
• XLogP: 24.88
• TPSA: 418.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 49
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2472.79
LogP ≤ 5	24.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 158556989) is 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is C#Cc1ccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CNS(C)(=O)=O)CCCCC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(CC#N)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCC(Cc4nn[nH]n4)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)c2F)C2CC2)cc1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The InChIKey is HQKLYIKFZUZHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8.C25H34F3N5O2S.C25H30F3N5.C25H24FN5O.C24H23F6N5O2S/c1-25(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;1-24(27,28)19-8-6-18(7-9-19)14-33(20-10-11-20)23-21(26)22(30-17-31-23)29-15-25(12-4-3-5-13-25)16-32-36(2,34)35;1-25(27,28)20-8-6-19(7-9-20)15-33(21-10-11-21)24-22(26)23(31-16-32-24)30-14-18-4-2-17(3-5-18)12-13-29;1-2-17-3-9-20(10-4-17)15-31(21-11-12-21)25-23(26)24(29-16-30-25)28-14-19-7-5-18(6-8-19)13-22(27)32;1-23(26,27)17-6-2-16(3-7-17)13-35(19-10-11-19)22-20(25)21(32-14-33-22)31-12-15-4-8-18(9-5-15)34-38(36,37)24(28,29)30/h6-9,15-17,20H,2-5,10-14H2,1H3,(H,29,30,31)(H,32,33,34,35);6-9,17,20,32H,3-5,10-16H2,1-2H3,(H,29,30,31);6-9,16-18,21H,2-5,10-12,14-15H2,1H3,(H,30,31,32);1,3-10,16,21H,11-15H2,(H2,27,32)(H,28,29,30);2-9,14,19,34H,10-13H2,1H3,(H,31,32,33).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 2472.79 g/mol, XLogP of 24.88, 49 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[1-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(4-ethynylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 158556989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).