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

C26H37F4N7O3S — CID 46844019

IUPAC5-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
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(OC(F)(F)F)c3)ncc2F)CC1(C)C
InChIInChI=1S/C26H37F4N7O3S/c1-24(2)14-18(15-25(3,4)35(24)5)32-22-19(27)16-31-23(34-22)33-17-7-8-20(21(13-17)40-26(28,29)30)36-9-11-37(12-10-36)41(6,38)39/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,31,32,33,34)
InChIKeyRUJZJMUROHHHEQ-UHFFFAOYSA-N
MW603.69 g/mol
LogP4.40
Rot. Bonds7

About 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

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 (PubChem CID 46844019) has the molecular formula C26H37F4N7O3S and a molecular weight of 603.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID46844019
Molecular FormulaC26H37F4N7O3S
Molecular Weight603.69 g/mol
Exact Mass603.26
IUPAC Name5-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
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(OC(F)(F)F)c3)ncc2F)CC1(C)C
InChIInChI=1S/C26H37F4N7O3S/c1-24(2)14-18(15-25(3,4)35(24)5)32-22-19(27)16-31-23(34-22)33-17-7-8-20(21(13-17)40-26(28,29)30)36-9-11-37(12-10-36)41(6,38)39/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,31,32,33,34)
InChIKeyRUJZJMUROHHHEQ-UHFFFAOYSA-N
XLogP4.40
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.69
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(OC(F)(F)F)c3)ncc2F)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is RUJZJMUROHHHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F4N7O3S/c1-24(2)14-18(15-25(3,4)35(24)5)32-22-19(27)16-31-23(34-22)33-17-7-8-20(21(13-17)40-26(28,29)30)36-9-11-37(12-10-36)41(6,38)39/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 603.69 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46844019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).