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

C21H28FN9O — CID 68666188

IUPAC5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc(-n2cnnn2)c1
InChIInChI=1S/C21H28FN9O/c1-20(2)9-14(10-21(3,4)28-20)25-18-17(22)11-23-19(27-18)26-13-6-15(8-16(7-13)32-5)31-12-24-29-30-31/h6-8,11-12,14,28H,9-10H2,1-5H3,(H2,23,25,26,27)
InChIKeyLAWZCMJPHOCLQY-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.06
Rot. Bonds6

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

5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68666188) has the molecular formula C21H28FN9O and a molecular weight of 441.52 g/mol. Its IUPAC name is 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68666188
Molecular FormulaC21H28FN9O
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC Name5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc(-n2cnnn2)c1
InChIInChI=1S/C21H28FN9O/c1-20(2)9-14(10-21(3,4)28-20)25-18-17(22)11-23-19(27-18)26-13-6-15(8-16(7-13)32-5)31-12-24-29-30-31/h6-8,11-12,14,28H,9-10H2,1-5H3,(H2,23,25,26,27)
InChIKeyLAWZCMJPHOCLQY-UHFFFAOYSA-N
XLogP3.06
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 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) is 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc(-n2cnnn2)c1.
What is the InChIKey of 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is LAWZCMJPHOCLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN9O/c1-20(2)9-14(10-21(3,4)28-20)25-18-17(22)11-23-19(27-18)26-13-6-15(8-16(7-13)32-5)31-12-24-29-30-31/h6-8,11-12,14,28H,9-10H2,1-5H3,(H2,23,25,26,27).
What are the key properties of 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 441.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68666188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).