4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine

C90H112F12N16O6S3 — CID 157298359

About 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine

4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 157298359) has the molecular formula C90H112F12N16O6S3 and a molecular weight of 1838.17 g/mol. Its IUPAC name is 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
• PubChem CID: 157298359
• Molecular Formula: C90H112F12N16O6S3
• Molecular Weight: 1838.17 g/mol
• Exact Mass: 1836.79
• IUPAC Name: 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
• SMILES: CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CS(C)(=O)=O)CCOCC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(O)CCSCC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCCS3)c2F)C2CC2)cc1.COC1(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)CCOCC1
• InChI: InChI=1S/C24H31F3N4O3S.C23H29F3N4O2.C22H27F3N4OS.C21H25F3N4S/c1-23(26,27)18-5-3-17(4-6-18)13-31(19-7-8-19)22-20(25)21(29-16-30-22)28-14-24(15-35(2,32)33)9-11-34-12-10-24;1-22(25,26)17-5-3-16(4-6-17)13-30(18-7-8-18)21-19(24)20(28-15-29-21)27-14-23(31-2)9-11-32-12-10-23;1-21(24,25)16-4-2-15(3-5-16)12-29(17-6-7-17)20-18(23)19(27-14-28-20)26-13-22(30)8-10-31-11-9-22;1-21(23,24)15-6-4-14(5-7-15)12-28(16-8-9-16)20-18(22)19(26-13-27-20)25-11-17-3-2-10-29-17/h3-6,16,19H,7-15H2,1-2H3,(H,28,29,30);3-6,15,18H,7-14H2,1-2H3,(H,27,28,29);2-5,14,17,30H,6-13H2,1H3,(H,26,27,28);4-7,13,16-17H,2-3,8-12H2,1H3,(H,25,26,27)
• InChIKey: BBPIQXNMDSLYAF-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 246.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.17
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 157298359) is 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine is CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CS(C)(=O)=O)CCOCC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3(O)CCSCC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCCS3)c2F)C2CC2)cc1.COC1(CNc2ncnc(N(Cc3ccc(C(C)(F)F)cc3)C3CC3)c2F)CCOCC1.

What is the InChIKey of 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?

The InChIKey is BBPIQXNMDSLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3S.C23H29F3N4O2.C22H27F3N4OS.C21H25F3N4S/c1-23(26,27)18-5-3-17(4-6-18)13-31(19-7-8-19)22-20(25)21(29-16-30-22)28-14-24(15-35(2,32)33)9-11-34-12-10-24;1-22(25,26)17-5-3-16(4-6-17)13-30(18-7-8-18)21-19(24)20(28-15-29-21)27-14-23(31-2)9-11-32-12-10-23;1-21(24,25)16-4-2-15(3-5-16)12-29(17-6-7-17)20-18(23)19(27-14-28-20)26-13-22(30)8-10-31-11-9-22;1-21(23,24)15-6-4-14(5-7-15)12-28(16-8-9-16)20-18(22)19(26-13-27-20)25-11-17-3-2-10-29-17/h3-6,16,19H,7-15H2,1-2H3,(H,28,29,30);3-6,15,18H,7-14H2,1-2H3,(H,27,28,29);2-5,14,17,30H,6-13H2,1H3,(H,26,27,28);4-7,13,16-17H,2-3,8-12H2,1H3,(H,25,26,27).

What are the key properties of 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine?

4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 1838.17 g/mol, XLogP of 18.42, 35 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 157298359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).