benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C33H43F4N7O4S — CID 68665575

IUPACbenzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)ncc2F)CC1(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C26H37F4N7O2S.C7H6O2/c1-24(2)14-18(15-25(3,4)35(24)5)32-22-20(27)16-31-23(34-22)33-17-7-8-21(19(13-17)26(28,29)30)36-9-11-37(12-10-36)40(6,38)39;8-7(9)6-4-2-1-3-5-6/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,31,32,33,34);1-5H,(H,8,9)
InChIKeyROJHQACCWMYGJL-UHFFFAOYSA-N
MW709.81 g/mol
LogP5.91
Rot. Bonds7

About benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68665575) has the molecular formula C33H43F4N7O4S and a molecular weight of 709.81 g/mol. Its IUPAC name is benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Namebenzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68665575
Molecular FormulaC33H43F4N7O4S
Molecular Weight709.81 g/mol
Exact Mass709.30
IUPAC Namebenzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)ncc2F)CC1(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C26H37F4N7O2S.C7H6O2/c1-24(2)14-18(15-25(3,4)35(24)5)32-22-20(27)16-31-23(34-22)33-17-7-8-21(19(13-17)26(28,29)30)36-9-11-37(12-10-36)40(6,38)39;8-7(9)6-4-2-1-3-5-6/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,31,32,33,34);1-5H,(H,8,9)
InChIKeyROJHQACCWMYGJL-UHFFFAOYSA-N
XLogP5.91
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 46844019
2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5-nitro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 46844128
2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665616
2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87535417
5-fluoro-2-N-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668794
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943
5-fluoro-2-N-[4-(furan-3-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665778
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67144067
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 66890408
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
benzoic acid;3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66872872

Frequently Asked Questions

What is the IUPAC name of benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68665575) is benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)ncc2F)CC1(C)C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is ROJHQACCWMYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F4N7O2S.C7H6O2/c1-24(2)14-18(15-25(3,4)35(24)5)32-22-20(27)16-31-23(34-22)33-17-7-8-21(19(13-17)26(28,29)30)36-9-11-37(12-10-36)40(6,38)39;8-7(9)6-4-2-1-3-5-6/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,31,32,33,34);1-5H,(H,8,9).
What are the key properties of benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 709.81 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).