2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine

C23H30FN7O — CID 69483987

IUPAC2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CC4=CCCN4C3)n2)cc1F
InChIInChI=1S/C23H30FN7O/c1-32-20-11-10-17(13-19(20)24)26-22-27-21(25-16-7-4-2-3-5-8-16)28-23(29-22)31-14-18-9-6-12-30(18)15-31/h9-11,13,16H,2-8,12,14-15H2,1H3,(H2,25,26,27,28,29)
InChIKeyKKQNARSCFFEFQA-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.26
Rot. Bonds6

About 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine

2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 69483987) has the molecular formula C23H30FN7O and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine
PubChem CID69483987
Molecular FormulaC23H30FN7O
Molecular Weight439.54 g/mol
Exact Mass439.25
IUPAC Name2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CC4=CCCN4C3)n2)cc1F
InChIInChI=1S/C23H30FN7O/c1-32-20-11-10-17(13-19(20)24)26-22-27-21(25-16-7-4-2-3-5-8-16)28-23(29-22)31-14-18-9-6-12-30(18)15-31/h9-11,13,16H,2-8,12,14-15H2,1H3,(H2,25,26,27,28,29)
InChIKeyKKQNARSCFFEFQA-UHFFFAOYSA-N
XLogP4.26
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine (CID 69483987) is 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CC4=CCCN4C3)n2)cc1F.
What is the InChIKey of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KKQNARSCFFEFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O/c1-32-20-11-10-17(13-19(20)24)26-22-27-21(25-16-7-4-2-3-5-8-16)28-23(29-22)31-14-18-9-6-12-30(18)15-31/h9-11,13,16H,2-8,12,14-15H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine?
2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 439.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(1,3,5,6-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 69483987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).