2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine

C20H19FN6O2 — CID 22060345

IUPAC2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(cnn4C)c3)n2)cc(OC)c1
InChIInChI=1S/C20H19FN6O2/c1-27-18-5-4-13(6-12(18)10-23-27)24-19-17(21)11-22-20(26-19)25-14-7-15(28-2)9-16(8-14)29-3/h4-11H,1-3H3,(H2,22,24,25,26)
InChIKeyVMLHNUZHNYUMMV-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.01
Rot. Bonds6

About 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine

2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 22060345) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
PubChem CID22060345
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(cnn4C)c3)n2)cc(OC)c1
InChIInChI=1S/C20H19FN6O2/c1-27-18-5-4-13(6-12(18)10-23-27)24-19-17(21)11-22-20(26-19)25-14-7-15(28-2)9-16(8-14)29-3/h4-11H,1-3H3,(H2,22,24,25,26)
InChIKeyVMLHNUZHNYUMMV-UHFFFAOYSA-N
XLogP4.01
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine (CID 22060345) is 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(F)c(Nc3ccc4c(cnn4C)c3)n2)cc(OC)c1.
What is the InChIKey of 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is VMLHNUZHNYUMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-27-18-5-4-13(6-12(18)10-23-27)24-19-17(21)11-22-20(26-19)25-14-7-15(28-2)9-16(8-14)29-3/h4-11H,1-3H3,(H2,22,24,25,26).
What are the key properties of 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 394.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimethoxyphenyl)-5-fluoro-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 22060345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).