4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine

C20H17FN6O2 — CID 11523998

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
SMILESCn1ncc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc21
InChIInChI=1S/C20H17FN6O2/c1-27-16-4-2-13(8-12(16)10-23-27)25-20-22-11-15(21)19(26-20)24-14-3-5-17-18(9-14)29-7-6-28-17/h2-5,8-11H,6-7H2,1H3,(H2,22,24,25,26)
InChIKeyMGNHVSPYVGHNKD-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.76
Rot. Bonds4

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 11523998) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
PubChem CID11523998
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
SMILESCn1ncc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc21
InChIInChI=1S/C20H17FN6O2/c1-27-16-4-2-13(8-12(16)10-23-27)25-20-22-11-15(21)19(26-20)24-14-3-5-17-18(9-14)29-7-6-28-17/h2-5,8-11H,6-7H2,1H3,(H2,22,24,25,26)
InChIKeyMGNHVSPYVGHNKD-UHFFFAOYSA-N
XLogP3.76
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine (CID 11523998) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine is Cn1ncc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc21.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is MGNHVSPYVGHNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-27-16-4-2-13(8-12(16)10-23-27)25-20-22-11-15(21)19(26-20)24-14-3-5-17-18(9-14)29-7-6-28-17/h2-5,8-11H,6-7H2,1H3,(H2,22,24,25,26).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 392.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11523998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).