5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C23H32FN9O — CID 68665038

IUPAC5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C23H32FN9O/c1-14-29-30-31-33(14)17-8-15(9-18(10-17)34-7)27-21-25-13-19(24)20(28-21)26-16-11-22(2,3)32(6)23(4,5)12-16/h8-10,13,16H,11-12H2,1-7H3,(H2,25,26,27,28)
InChIKeyYVROVJDTIQYIIT-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.72
Rot. Bonds6

About 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68665038) has the molecular formula C23H32FN9O and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68665038
Molecular FormulaC23H32FN9O
Molecular Weight469.57 g/mol
Exact Mass469.27
IUPAC Name5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C23H32FN9O/c1-14-29-30-31-33(14)17-8-15(9-18(10-17)34-7)27-21-25-13-19(24)20(28-21)26-16-11-22(2,3)32(6)23(4,5)12-16/h8-10,13,16H,11-12H2,1-7H3,(H2,25,26,27,28)
InChIKeyYVROVJDTIQYIIT-UHFFFAOYSA-N
XLogP3.72
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68665038) is 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)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-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(-n2nnnc2C)c1.
What is the InChIKey of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is YVROVJDTIQYIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN9O/c1-14-29-30-31-33(14)17-8-15(9-18(10-17)34-7)27-21-25-13-19(24)20(28-21)26-16-11-22(2,3)32(6)23(4,5)12-16/h8-10,13,16H,11-12H2,1-7H3,(H2,25,26,27,28).
What are the key properties of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 469.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).