2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one

C118H126Cl2F16N22O6S — CID 158694587

About 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one

2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one (PubChem CID 158694587) has the molecular formula C118H126Cl2F16N22O6S and a molecular weight of 2355.39 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one
• PubChem CID: 158694587
• Molecular Formula: C118H126Cl2F16N22O6S
• Molecular Weight: 2355.39 g/mol
• Exact Mass: 2352.91
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one
• SMILES: CC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.CC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CF)CCOCC3)c2F)C2CC2)cc1.CS(=O)c1ccc(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)cc1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3c(Cl)cccc3Cl)C3CC3)c2F)cc1
• InChI: InChI=1S/C24H23F4N5O.C24H28F4N4O2.C24H25F3N4OS.C23H22Cl2FN5O.C23H28F4N4O/c1-15(34)10-19-7-4-17(11-29-19)12-30-22-21(25)23(32-14-31-22)33(20-8-9-20)13-16-2-5-18(6-3-16)24(26,27)28;1-16(33)12-23(8-10-34-11-9-23)14-29-21-20(25)22(31-15-30-21)32(19-6-7-19)13-17-2-4-18(5-3-17)24(26,27)28;1-24(26,27)18-7-3-17(4-8-18)14-31(19-9-10-19)23-21(25)22(29-15-30-23)28-13-16-5-11-20(12-6-16)33(2)32;24-18-2-1-3-19(25)17(18)12-31(16-8-9-16)23-21(26)22(29-13-30-23)28-11-15-6-4-14(5-7-15)10-20(27)32;1-22(26,27)17-4-2-16(3-5-17)12-31(18-6-7-18)21-19(25)20(29-15-30-21)28-14-23(13-24)8-10-32-11-9-23/h2-7,11,14,20H,8-10,12-13H2,1H3,(H,30,31,32);2-5,15,19H,6-14H2,1H3,(H,29,30,31);3-8,11-12,15,19H,9-10,13-14H2,1-2H3,(H,28,29,30);1-7,13,16H,8-12H2,(H2,27,32)(H,28,29,30);2-5,15,18H,6-14H2,1H3,(H,28,29,30)
• InChIKey: IGTWQJGWFFMUFB-UHFFFAOYSA-N
• XLogP: 24.99
• TPSA: 330.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2355.39
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one (CID 158694587) is 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one is CC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.CC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CF)CCOCC3)c2F)C2CC2)cc1.CS(=O)c1ccc(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)cc1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3c(Cl)cccc3Cl)C3CC3)c2F)cc1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one?

The InChIKey is IGTWQJGWFFMUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O.C24H28F4N4O2.C24H25F3N4OS.C23H22Cl2FN5O.C23H28F4N4O/c1-15(34)10-19-7-4-17(11-29-19)12-30-22-21(25)23(32-14-31-22)33(20-8-9-20)13-16-2-5-18(6-3-16)24(26,27)28;1-16(33)12-23(8-10-34-11-9-23)14-29-21-20(25)22(31-15-30-21)32(19-6-7-19)13-17-2-4-18(5-3-17)24(26,27)28;1-24(26,27)18-7-3-17(4-8-18)14-31(19-9-10-19)23-21(25)22(29-15-30-23)28-13-16-5-11-20(12-6-16)33(2)32;24-18-2-1-3-19(25)17(18)12-31(16-8-9-16)23-21(26)22(29-13-30-23)28-11-15-6-4-14(5-7-15)10-20(27)32;1-22(26,27)17-4-2-16(3-5-17)12-31(18-6-7-18)21-19(25)20(29-15-30-21)28-14-23(13-24)8-10-32-11-9-23/h2-7,11,14,20H,8-10,12-13H2,1H3,(H,30,31,32);2-5,15,19H,6-14H2,1H3,(H,29,30,31);3-8,11-12,15,19H,9-10,13-14H2,1-2H3,(H,28,29,30);1-7,13,16H,8-12H2,(H2,27,32)(H,28,29,30);2-5,15,18H,6-14H2,1H3,(H,28,29,30).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one?

2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one has a molecular weight of 2355.39 g/mol, XLogP of 24.99, 45 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylsulfinylphenyl)methyl]pyrimidine-4,6-diamine;1-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]propan-2-one;1-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158694587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).