4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine

C16H16ClF2N7O — CID 58367423

IUPAC4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine
SMILESCOC[C@H](Nc1nc(Cl)nc(Cc2cn(C)cn2)n1)c1ncc(F)cc1F
InChIInChI=1S/C16H16ClF2N7O/c1-26-6-10(21-8-26)4-13-23-15(17)25-16(24-13)22-12(7-27-2)14-11(19)3-9(18)5-20-14/h3,5-6,8,12H,4,7H2,1-2H3,(H,22,23,24,25)/t12-/m0/s1
InChIKeyCNBICCZGQIYDIY-LBPRGKRZSA-N
MW395.80 g/mol
LogP2.32
Rot. Bonds7

About 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine

4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine (PubChem CID 58367423) has the molecular formula C16H16ClF2N7O and a molecular weight of 395.80 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine
PubChem CID58367423
Molecular FormulaC16H16ClF2N7O
Molecular Weight395.80 g/mol
Exact Mass395.11
IUPAC Name4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine
SMILESCOC[C@H](Nc1nc(Cl)nc(Cc2cn(C)cn2)n1)c1ncc(F)cc1F
InChIInChI=1S/C16H16ClF2N7O/c1-26-6-10(21-8-26)4-13-23-15(17)25-16(24-13)22-12(7-27-2)14-11(19)3-9(18)5-20-14/h3,5-6,8,12H,4,7H2,1-2H3,(H,22,23,24,25)/t12-/m0/s1
InChIKeyCNBICCZGQIYDIY-LBPRGKRZSA-N
XLogP2.32
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine (CID 58367423) is 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine is COC[C@H](Nc1nc(Cl)nc(Cc2cn(C)cn2)n1)c1ncc(F)cc1F.
What is the InChIKey of 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
The InChIKey is CNBICCZGQIYDIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClF2N7O/c1-26-6-10(21-8-26)4-13-23-15(17)25-16(24-13)22-12(7-27-2)14-11(19)3-9(18)5-20-14/h3,5-6,8,12H,4,7H2,1-2H3,(H,22,23,24,25)/t12-/m0/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine has a molecular weight of 395.80 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58367423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).