4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate

C69H81F9N16O5S2 — CID 162262126

About 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate

4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate (PubChem CID 162262126) has the molecular formula C69H81F9N16O5S2 and a molecular weight of 1449.63 g/mol. Its IUPAC name is 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate.

Molecular Properties

• Compound Name: 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate
• PubChem CID: 162262126
• Molecular Formula: C69H81F9N16O5S2
• Molecular Weight: 1449.63 g/mol
• Exact Mass: 1448.59
• IUPAC Name: 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate
• SMILES: CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)nc1.CS(=O)N1CCC(C2(Nc3ncnc(N(Cc4ccc(C(C)(F)F)cc4)C4CC4)c3F)CC2)CC1.NC(=O)Cc1ccc(CNc2ncnc3c2ccn3Cc2ccc(C(F)(F)F)cc2)cc1.O
• InChI: InChI=1S/C25H32F3N5OS.C23H20F3N5O.C21H27F3N6O2S.H2O/c1-24(27,28)18-5-3-17(4-6-18)15-33(20-7-8-20)23-21(26)22(29-16-30-23)31-25(11-12-25)19-9-13-32(14-10-19)35(2)34;24-23(25,26)18-7-5-17(6-8-18)13-31-10-9-19-21(29-14-30-22(19)31)28-12-16-3-1-15(2-4-16)11-20(27)32;1-21(23,24)15-3-4-16(25-10-15)12-30(17-5-6-17)20-18(22)19(27-13-28-20)26-9-14-7-8-29(11-14)33(2,31)32;/h3-6,16,19-20H,7-15H2,1-2H3,(H,29,30,31);1-10,14H,11-13H2,(H2,27,32)(H,28,29,30);3-4,10,13-14,17H,5-9,11-12H2,1-2H3,(H,26,27,28);1H2
• InChIKey: MYLMBSZYZITGCH-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 270.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.63
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate (CID 162262126) is 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate.

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

The canonical SMILES for 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate is CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)nc1.CS(=O)N1CCC(C2(Nc3ncnc(N(Cc4ccc(C(C)(F)F)cc4)C4CC4)c3F)CC2)CC1.NC(=O)Cc1ccc(CNc2ncnc3c2ccn3Cc2ccc(C(F)(F)F)cc2)cc1.O.

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

The InChIKey is MYLMBSZYZITGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5OS.C23H20F3N5O.C21H27F3N6O2S.H2O/c1-24(27,28)18-5-3-17(4-6-18)15-33(20-7-8-20)23-21(26)22(29-16-30-23)31-25(11-12-25)19-9-13-32(14-10-19)35(2)34;24-23(25,26)18-7-5-17(6-8-18)13-31-10-9-19-21(29-14-30-22(19)31)28-12-16-3-1-15(2-4-16)11-20(27)32;1-21(23,24)15-3-4-16(25-10-15)12-30(17-5-6-17)20-18(22)19(27-13-28-20)26-9-14-7-8-29(11-14)33(2,31)32;/h3-6,16,19-20H,7-15H2,1-2H3,(H,29,30,31);1-10,14H,11-13H2,(H2,27,32)(H,28,29,30);3-4,10,13-14,17H,5-9,11-12H2,1-2H3,(H,26,27,28);1H2.

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

4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate has a molecular weight of 1449.63 g/mol, XLogP of 11.14, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfinylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;hydrate is sourced from PubChem (CID 162262126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).