N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

C115H135F17N18O6S2 — CID 161385705

About N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 161385705) has the molecular formula C115H135F17N18O6S2 and a molecular weight of 2252.56 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
• PubChem CID: 161385705
• Molecular Formula: C115H135F17N18O6S2
• Molecular Weight: 2252.56 g/mol
• Exact Mass: 2251.00
• IUPAC Name: N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
• SMILES: CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCS(=O)(=O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(S(C)(=O)=O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CCCC3)c2F)cc1.CC1(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CCOC1.CCCC1(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
• InChI: InChI=1S/C25H26F3N3O2S.C24H30F4N4O.C23H28F3N3O2S.C22H27F3N4.C21H24F4N4O/c1-25(27,28)19-10-8-18(9-11-19)22-4-3-15-31(22)24-23(26)21(29-16-30-24)14-7-17-5-12-20(13-6-17)34(2,32)33;1-2-9-23(10-13-33-14-11-23)15-29-21-20(25)22(31-16-30-21)32-12-3-4-19(32)17-5-7-18(8-6-17)24(26,27)28;1-23(25,26)18-7-5-17(6-8-18)20-3-2-12-29(20)22-21(24)19(27-15-28-22)9-4-16-10-13-32(30,31)14-11-16;1-22(24,25)17-10-8-16(9-11-17)18-7-4-12-29(18)21-19(23)20(27-14-28-21)26-13-15-5-2-3-6-15;1-20(8-10-30-12-20)11-26-18-17(22)19(28-13-27-18)29-9-2-3-16(29)14-4-6-15(7-5-14)21(23,24)25/h5-6,8-13,16,22H,3-4,7,14-15H2,1-2H3;5-8,16,19H,2-4,9-15H2,1H3,(H,29,30,31);5-8,15-16,20H,2-4,9-14H2,1H3;8-11,14-15,18H,2-7,12-13H2,1H3,(H,26,27,28);4-7,13,16H,2-3,8-12H2,1H3,(H,26,27,28)
• InChIKey: VSHVRWYUDBYWJX-UHFFFAOYSA-N
• XLogP: 26.55
• TPSA: 267.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.56
LogP ≤ 5	26.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The IUPAC name of N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 161385705) is N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCS(=O)(=O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(S(C)(=O)=O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCC3CCCC3)c2F)cc1.CC1(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CCOC1.CCCC1(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.

What is the InChIKey of N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The InChIKey is VSHVRWYUDBYWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S.C24H30F4N4O.C23H28F3N3O2S.C22H27F3N4.C21H24F4N4O/c1-25(27,28)19-10-8-18(9-11-19)22-4-3-15-31(22)24-23(26)21(29-16-30-24)14-7-17-5-12-20(13-6-17)34(2,32)33;1-2-9-23(10-13-33-14-11-23)15-29-21-20(25)22(31-16-30-21)32-12-3-4-19(32)17-5-7-18(8-6-17)24(26,27)28;1-23(25,26)18-7-5-17(6-8-18)20-3-2-12-29(20)22-21(24)19(27-15-28-22)9-4-16-10-13-32(30,31)14-11-16;1-22(24,25)17-10-8-16(9-11-17)18-7-4-12-29(18)21-19(23)20(27-14-28-21)26-13-15-5-2-3-6-15;1-20(8-10-30-12-20)11-26-18-17(22)19(28-13-27-18)29-9-2-3-16(29)14-4-6-15(7-5-14)21(23,24)25/h5-6,8-13,16,22H,3-4,7,14-15H2,1-2H3;5-8,16,19H,2-4,9-15H2,1H3,(H,29,30,31);5-8,15-16,20H,2-4,9-14H2,1H3;8-11,14-15,18H,2-7,12-13H2,1H3,(H,26,27,28);4-7,13,16H,2-3,8-12H2,1H3,(H,26,27,28).

What are the key properties of N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 2252.56 g/mol, XLogP of 26.55, 31 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 161385705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).