4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

C21H27F2N9O2 — CID 77262490

IUPAC4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOCC(c1ncc(F)cc1F)N(c1cn(C)cn1)c1nc(N)nc(N2CCOC(C)(C)C2)n1
InChIInChI=1S/C21H27F2N9O2/c1-21(2)11-31(5-6-34-21)19-27-18(24)28-20(29-19)32(16-9-30(3)12-26-16)15(10-33-4)17-14(23)7-13(22)8-25-17/h7-9,12,15H,5-6,10-11H2,1-4H3,(H2,24,27,28,29)
InChIKeyKERHHUCKZSURLL-UHFFFAOYSA-N
MW475.50 g/mol
LogP2.00
Rot. Bonds7

About 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 77262490) has the molecular formula C21H27F2N9O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID77262490
Molecular FormulaC21H27F2N9O2
Molecular Weight475.50 g/mol
Exact Mass475.23
IUPAC Name4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOCC(c1ncc(F)cc1F)N(c1cn(C)cn1)c1nc(N)nc(N2CCOC(C)(C)C2)n1
InChIInChI=1S/C21H27F2N9O2/c1-21(2)11-31(5-6-34-21)19-27-18(24)28-20(29-19)32(16-9-30(3)12-26-16)15(10-33-4)17-14(23)7-13(22)8-25-17/h7-9,12,15H,5-6,10-11H2,1-4H3,(H2,24,27,28,29)
InChIKeyKERHHUCKZSURLL-UHFFFAOYSA-N
XLogP2.00
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (CID 77262490) is 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is COCC(c1ncc(F)cc1F)N(c1cn(C)cn1)c1nc(N)nc(N2CCOC(C)(C)C2)n1.
What is the InChIKey of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KERHHUCKZSURLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N9O2/c1-21(2)11-31(5-6-34-21)19-27-18(24)28-20(29-19)32(16-9-30(3)12-26-16)15(10-33-4)17-14(23)7-13(22)8-25-17/h7-9,12,15H,5-6,10-11H2,1-4H3,(H2,24,27,28,29).
What are the key properties of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 475.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-(2,2-dimethylmorpholin-4-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 77262490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).