4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine

C71H90F10N14O8S3 — CID 159148807

About 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine

4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 159148807) has the molecular formula C71H90F10N14O8S3 and a molecular weight of 1553.77 g/mol. Its IUPAC name is 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
• PubChem CID: 159148807
• Molecular Formula: C71H90F10N14O8S3
• Molecular Weight: 1553.77 g/mol
• Exact Mass: 1552.61
• IUPAC Name: 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
• SMILES: CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CC(=O)O)CCS(=O)(=O)CC3)c2F)C2CC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCC2CCN(S(C)(=O)=O)CC2)c1F)C1CC1.CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C24H32F3N5O2S.C24H29F3N4O4S.C23H29F4N5O2S/c1-16(18-4-6-19(7-5-18)24(2,26)27)32(20-8-9-20)23-21(25)22(29-15-30-23)28-14-17-10-12-31(13-11-17)35(3,33)34;1-23(26,27)17-4-2-16(3-5-17)13-31(18-6-7-18)22-20(25)21(29-15-30-22)28-14-24(12-19(32)33)8-10-36(34,35)11-9-24;1-22(9-11-31(12-10-22)35(2,33)34)14-28-20-19(24)21(30-15-29-20)32(18-7-8-18)13-16-3-5-17(6-4-16)23(25,26)27/h4-7,15-17,20H,8-14H2,1-3H3,(H,28,29,30);2-5,15,18H,6-14H2,1H3,(H,32,33)(H,28,29,30);3-6,15,18H,7-14H2,1-2H3,(H,28,29,30)
• InChIKey: KJACHNZTFHXBQK-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 269.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.77
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 159148807) is 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine is CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CC(=O)O)CCS(=O)(=O)CC3)c2F)C2CC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCC2CCN(S(C)(=O)=O)CC2)c1F)C1CC1.CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

The InChIKey is KJACHNZTFHXBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O2S.C24H29F3N4O4S.C23H29F4N5O2S/c1-16(18-4-6-19(7-5-18)24(2,26)27)32(20-8-9-20)23-21(25)22(29-15-30-23)28-14-17-10-12-31(13-11-17)35(3,33)34;1-23(26,27)17-4-2-16(3-5-17)13-31(18-6-7-18)22-20(25)21(29-15-30-22)28-14-24(12-19(32)33)8-10-36(34,35)11-9-24;1-22(9-11-31(12-10-22)35(2,33)34)14-28-20-19(24)21(30-15-29-20)32(18-7-8-18)13-16-3-5-17(6-4-16)23(25,26)27/h4-7,15-17,20H,8-14H2,1-3H3,(H,28,29,30);2-5,15,18H,6-14H2,1H3,(H,32,33)(H,28,29,30);3-6,15,18H,7-14H2,1-2H3,(H,28,29,30).

What are the key properties of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?

4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 1553.77 g/mol, XLogP of 12.80, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159148807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).