5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine

C23H27F4N7 — CID 46865741

IUPAC5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3cccc(-n4ccc(C(F)(F)F)n4)c3)ncc2F)CC(C)(C)N1
InChIInChI=1S/C23H27F4N7/c1-21(2)11-15(12-22(3,4)33-21)29-19-17(24)13-28-20(31-19)30-14-6-5-7-16(10-14)34-9-8-18(32-34)23(25,26)27/h5-10,13,15,33H,11-12H2,1-4H3,(H2,28,29,30,31)
InChIKeyBUSLDYWQGYBCLF-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.28
Rot. Bonds5

About 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine

5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 46865741) has the molecular formula C23H27F4N7 and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID46865741
Molecular FormulaC23H27F4N7
Molecular Weight477.51 g/mol
Exact Mass477.23
IUPAC Name5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3cccc(-n4ccc(C(F)(F)F)n4)c3)ncc2F)CC(C)(C)N1
InChIInChI=1S/C23H27F4N7/c1-21(2)11-15(12-22(3,4)33-21)29-19-17(24)13-28-20(31-19)30-14-6-5-7-16(10-14)34-9-8-18(32-34)23(25,26)27/h5-10,13,15,33H,11-12H2,1-4H3,(H2,28,29,30,31)
InChIKeyBUSLDYWQGYBCLF-UHFFFAOYSA-N
XLogP5.28
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 46865948
5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 53239180
5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665794
5-fluoro-2-N-[3-(fluoromethyl)-4-(4-sulfanylpiperazin-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 89048685
2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68669142
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-(4H-tetrazolo[5,1-c][1,4]benzoxazin-8-yl)pyrimidine-2,4-diamine
CID 46830077
3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
CID 53239177
2-N-[3-(difluoromethoxy)-4-(oxan-4-yloxy)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67143537
2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 66683871

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine (CID 46865741) is 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine is CC1(C)CC(Nc2nc(Nc3cccc(-n4ccc(C(F)(F)F)n4)c3)ncc2F)CC(C)(C)N1.
What is the InChIKey of 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is BUSLDYWQGYBCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N7/c1-21(2)11-15(12-22(3,4)33-21)29-19-17(24)13-28-20(31-19)30-14-6-5-7-16(10-14)34-9-8-18(32-34)23(25,26)27/h5-10,13,15,33H,11-12H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 477.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 46865741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).