2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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

C99H117F10N23O4S — CID 160894904

About 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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 160894904) has the molecular formula C99H117F10N23O4S and a molecular weight of 1915.23 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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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: 160894904
• Molecular Formula: C99H117F10N23O4S
• Molecular Weight: 1915.23 g/mol
• Exact Mass: 1913.92
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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)CCOCC3)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
• InChI: InChI=1S/C25H31F3N8.C25H30F3N5.C25H24FN5O.C24H32F3N5O3S/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;1-25(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)18-5-3-17(4-6-18)13-32(19-7-8-19)22-20(25)21(29-16-30-22)28-14-24(9-11-35-12-10-24)15-31-36(2,33)34/h6-9,15-17,20H,2-5,10-14H2,1H3,(H,29,30,31)(H,32,33,34,35);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);3-6,16,19,31H,7-15H2,1-2H3,(H,28,29,30)
• InChIKey: SOSWUIZGGVWLKX-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 340.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.23
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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 160894904) is 2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetonitrile;N-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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)CCOCC3)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.

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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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 SOSWUIZGGVWLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8.C25H30F3N5.C25H24FN5O.C24H32F3N5O3S/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;1-25(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)18-5-3-17(4-6-18)13-32(19-7-8-19)22-20(25)21(29-16-30-22)28-14-24(9-11-35-12-10-24)15-31-36(2,33)34/h6-9,15-17,20H,2-5,10-14H2,1H3,(H,29,30,31)(H,32,33,34,35);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);3-6,16,19,31H,7-15H2,1-2H3,(H,28,29,30).

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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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 1915.23 g/mol, XLogP of 17.96, 39 rotatable bonds, 7 hydrogen bond donors, and 24 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-[[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]methyl]methanesulfonamide;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 160894904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).