2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C27H40FN5O — CID 68666139

IUPAC2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC1CC(c2ccc(Nc3ncc(F)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)cc2)CC(C)O1
InChIInChI=1S/C27H40FN5O/c1-17-12-20(13-18(2)34-17)19-8-10-21(11-9-19)31-25-29-16-23(28)24(32-25)30-22-14-26(3,4)33(7)27(5,6)15-22/h8-11,16-18,20,22H,12-15H2,1-7H3,(H2,29,30,31,32)
InChIKeySUNATNFBDJEJDJ-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.09
Rot. Bonds5

About 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68666139) has the molecular formula C27H40FN5O and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68666139
Molecular FormulaC27H40FN5O
Molecular Weight469.65 g/mol
Exact Mass469.32
IUPAC Name2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC1CC(c2ccc(Nc3ncc(F)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)cc2)CC(C)O1
InChIInChI=1S/C27H40FN5O/c1-17-12-20(13-18(2)34-17)19-8-10-21(11-9-19)31-25-29-16-23(28)24(32-25)30-22-14-26(3,4)33(7)27(5,6)15-22/h8-11,16-18,20,22H,12-15H2,1-7H3,(H2,29,30,31,32)
InChIKeySUNATNFBDJEJDJ-UHFFFAOYSA-N
XLogP6.09
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68666139) is 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CC1CC(c2ccc(Nc3ncc(F)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)cc2)CC(C)O1.
What is the InChIKey of 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is SUNATNFBDJEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O/c1-17-12-20(13-18(2)34-17)19-8-10-21(11-9-19)31-25-29-16-23(28)24(32-25)30-22-14-26(3,4)33(7)27(5,6)15-22/h8-11,16-18,20,22H,12-15H2,1-7H3,(H2,29,30,31,32).
What are the key properties of 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 469.65 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2,6-dimethyloxan-4-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68666139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).