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

C21H27FN8 — CID 46865948

IUPAC5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3cccc(-n4cncn4)c3)ncc2F)CC(C)(C)N1
InChIInChI=1S/C21H27FN8/c1-20(2)9-15(10-21(3,4)29-20)26-18-17(22)11-24-19(28-18)27-14-6-5-7-16(8-14)30-13-23-12-25-30/h5-8,11-13,15,29H,9-10H2,1-4H3,(H2,24,26,27,28)
InChIKeyVCWBGAFUAUNFPF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.66
Rot. Bonds5

About 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

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 (PubChem CID 46865948) has the molecular formula C21H27FN8 and a molecular weight of 410.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID46865948
Molecular FormulaC21H27FN8
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3cccc(-n4cncn4)c3)ncc2F)CC(C)(C)N1
InChIInChI=1S/C21H27FN8/c1-20(2)9-15(10-21(3,4)29-20)26-18-17(22)11-24-19(28-18)27-14-6-5-7-16(8-14)30-13-23-12-25-30/h5-8,11-13,15,29H,9-10H2,1-4H3,(H2,24,26,27,28)
InChIKeyVCWBGAFUAUNFPF-UHFFFAOYSA-N
XLogP3.66
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
4-(cyclopropylamino)-2-[3-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 44540822
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
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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(Nc2nc(Nc3cccc(-n4cncn4)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-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VCWBGAFUAUNFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8/c1-20(2)9-15(10-21(3,4)29-20)26-18-17(22)11-24-19(28-18)27-14-6-5-7-16(8-14)30-13-23-12-25-30/h5-8,11-13,15,29H,9-10H2,1-4H3,(H2,24,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 410.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 46865948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).