N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

C118H141F10N23O13S3 — CID 159719836

IUPACN-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
SMILESCC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(C(=O)O)CCOCC3)c2F)cc1.CS(=O)(=O)N1CCC(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)CC1.CS(=O)(=O)NC1CCC(CNc2ncnc(N3CCCCC3c3ccc(OC(F)(F)F)cc3)c2F)CC1.O=C(O)Cc1ccc(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)cc1.O=S(=O)(NC1CC1)c1ccc(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)cc1
InChIInChI=1S/C25H28FN5O2S.C24H31F4N5O3S.C24H25FN4O2.C23H27F3N4O4.C22H30FN5O2S/c26-23-24(27-16-18-9-13-21(14-10-18)34(32,33)30-20-11-12-20)28-17-29-25(23)31-15-5-4-8-22(31)19-6-2-1-3-7-19;1-37(34,35)32-18-9-5-16(6-10-18)14-29-22-21(25)23(31-15-30-22)33-13-3-2-4-20(33)17-7-11-19(12-8-17)36-24(26,27)28;25-22-23(26-15-18-11-9-17(10-12-18)14-21(30)31)27-16-28-24(22)29-13-5-4-8-20(29)19-6-2-1-3-7-19;1-22(25,26)16-4-2-15(3-5-16)17-12-34-11-8-30(17)20-18(24)19(28-14-29-20)27-13-23(21(31)32)6-9-33-10-7-23;1-31(29,30)27-13-10-17(11-14-27)15-24-21-20(23)22(26-16-25-21)28-12-6-5-9-19(28)18-7-3-2-4-8-18/h1-3,6-7,9-10,13-14,17,20,22,30H,4-5,8,11-12,15-16H2,(H,27,28,29);7-8,11-12,15-16,18,20,32H,2-6,9-10,13-14H2,1H3,(H,29,30,31);1-3,6-7,9-12,16,20H,4-5,8,13-15H2,(H,30,31)(H,26,27,28);2-5,14,17H,6-13H2,1H3,(H,31,32)(H,27,28,29);2-4,7-8,16-17,19H,5-6,9-15H2,1H3,(H,24,25,26)
InChIKeyMZWXJKYVXCGZDC-UHFFFAOYSA-N
MW2375.75 g/mol
LogP20.78
Rot. Bonds36

About N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 159719836) has the molecular formula C118H141F10N23O13S3 and a molecular weight of 2375.75 g/mol. Its IUPAC name is N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
PubChem CID159719836
Molecular FormulaC118H141F10N23O13S3
Molecular Weight2375.75 g/mol
Exact Mass2374.01
IUPAC NameN-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
SMILESCC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(C(=O)O)CCOCC3)c2F)cc1.CS(=O)(=O)N1CCC(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)CC1.CS(=O)(=O)NC1CCC(CNc2ncnc(N3CCCCC3c3ccc(OC(F)(F)F)cc3)c2F)CC1.O=C(O)Cc1ccc(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)cc1.O=S(=O)(NC1CC1)c1ccc(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)cc1
InChIInChI=1S/C25H28FN5O2S.C24H31F4N5O3S.C24H25FN4O2.C23H27F3N4O4.C22H30FN5O2S/c26-23-24(27-16-18-9-13-21(14-10-18)34(32,33)30-20-11-12-20)28-17-29-25(23)31-15-5-4-8-22(31)19-6-2-1-3-7-19;1-37(34,35)32-18-9-5-16(6-10-18)14-29-22-21(25)23(31-15-30-22)33-13-3-2-4-20(33)17-7-11-19(12-8-17)36-24(26,27)28;25-22-23(26-15-18-11-9-17(10-12-18)14-21(30)31)27-16-28-24(22)29-13-5-4-8-20(29)19-6-2-1-3-7-19;1-22(25,26)16-4-2-15(3-5-16)17-12-34-11-8-30(17)20-18(24)19(28-14-29-20)27-13-23(21(31)32)6-9-33-10-7-23;1-31(29,30)27-13-10-17(11-14-27)15-24-21-20(23)22(26-16-25-21)28-12-6-5-9-19(28)18-7-3-2-4-8-18/h1-3,6-7,9-10,13-14,17,20,22,30H,4-5,8,11-12,15-16H2,(H,27,28,29);7-8,11-12,15-16,18,20,32H,2-6,9-10,13-14H2,1H3,(H,29,30,31);1-3,6-7,9-12,16,20H,4-5,8,13-15H2,(H,30,31)(H,26,27,28);2-5,14,17H,6-13H2,1H3,(H,31,32)(H,27,28,29);2-4,7-8,16-17,19H,5-6,9-15H2,1H3,(H,24,25,26)
InChIKeyMZWXJKYVXCGZDC-UHFFFAOYSA-N
XLogP20.78
TPSA437.26 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms167
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002375.75
LogP ≤ 520.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (CID 159719836) is N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(C(=O)O)CCOCC3)c2F)cc1.CS(=O)(=O)N1CCC(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)CC1.CS(=O)(=O)NC1CCC(CNc2ncnc(N3CCCCC3c3ccc(OC(F)(F)F)cc3)c2F)CC1.O=C(O)Cc1ccc(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)cc1.O=S(=O)(NC1CC1)c1ccc(CNc2ncnc(N3CCCCC3c3ccccc3)c2F)cc1.
What is the InChIKey of N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is MZWXJKYVXCGZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S.C24H31F4N5O3S.C24H25FN4O2.C23H27F3N4O4.C22H30FN5O2S/c26-23-24(27-16-18-9-13-21(14-10-18)34(32,33)30-20-11-12-20)28-17-29-25(23)31-15-5-4-8-22(31)19-6-2-1-3-7-19;1-37(34,35)32-18-9-5-16(6-10-18)14-29-22-21(25)23(31-15-30-22)33-13-3-2-4-20(33)17-7-11-19(12-8-17)36-24(26,27)28;25-22-23(26-15-18-11-9-17(10-12-18)14-21(30)31)27-16-28-24(22)29-13-5-4-8-20(29)19-6-2-1-3-7-19;1-22(25,26)16-4-2-15(3-5-16)17-12-34-11-8-30(17)20-18(24)19(28-14-29-20)27-13-23(21(31)32)6-9-33-10-7-23;1-31(29,30)27-13-10-17(11-14-27)15-24-21-20(23)22(26-16-25-21)28-12-6-5-9-19(28)18-7-3-2-4-8-18/h1-3,6-7,9-10,13-14,17,20,22,30H,4-5,8,11-12,15-16H2,(H,27,28,29);7-8,11-12,15-16,18,20,32H,2-6,9-10,13-14H2,1H3,(H,29,30,31);1-3,6-7,9-12,16,20H,4-5,8,13-15H2,(H,30,31)(H,26,27,28);2-5,14,17H,6-13H2,1H3,(H,31,32)(H,27,28,29);2-4,7-8,16-17,19H,5-6,9-15H2,1H3,(H,24,25,26).
What are the key properties of N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 2375.75 g/mol, XLogP of 20.78, 36 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 159719836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).