4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C21H22FN7O — CID 155417863

IUPAC4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nnc(C)n1-c1cc(N2CCOCC2C)nc(-c2cc(F)cc3[nH]ccc23)n1
InChIInChI=1S/C21H22FN7O/c1-12-11-30-7-6-28(12)19-10-20(29-13(2)26-27-14(29)3)25-21(24-19)17-8-15(22)9-18-16(17)4-5-23-18/h4-5,8-10,12,23H,6-7,11H2,1-3H3
InChIKeyXAWZWVURIWXGJH-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.19
Rot. Bonds3

About 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine

4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155417863) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID155417863
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nnc(C)n1-c1cc(N2CCOCC2C)nc(-c2cc(F)cc3[nH]ccc23)n1
InChIInChI=1S/C21H22FN7O/c1-12-11-30-7-6-28(12)19-10-20(29-13(2)26-27-14(29)3)25-21(24-19)17-8-15(22)9-18-16(17)4-5-23-18/h4-5,8-10,12,23H,6-7,11H2,1-3H3
InChIKeyXAWZWVURIWXGJH-UHFFFAOYSA-N
XLogP3.19
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 155417863) is 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine is Cc1nnc(C)n1-c1cc(N2CCOCC2C)nc(-c2cc(F)cc3[nH]ccc23)n1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is XAWZWVURIWXGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-12-11-30-7-6-28(12)19-10-20(29-13(2)26-27-14(29)3)25-21(24-19)17-8-15(22)9-18-16(17)4-5-23-18/h4-5,8-10,12,23H,6-7,11H2,1-3H3.
What are the key properties of 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 407.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155417863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).