2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

C22H32FN7O — CID 10137505

IUPAC2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C22H32FN7O/c1-29-11-13-30(14-12-29)22-27-20(24-16-7-5-3-4-6-8-16)26-21(28-22)25-17-9-10-19(31-2)18(23)15-17/h9-10,15-16H,3-8,11-14H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyXGJSVRIKGSGHDB-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.65
Rot. Bonds6

About 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 10137505) has the molecular formula C22H32FN7O and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID10137505
Molecular FormulaC22H32FN7O
Molecular Weight429.54 g/mol
Exact Mass429.27
IUPAC Name2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCN(C)CC3)n2)cc1F
InChIInChI=1S/C22H32FN7O/c1-29-11-13-30(14-12-29)22-27-20(24-16-7-5-3-4-6-8-16)26-21(28-22)25-17-9-10-19(31-2)18(23)15-17/h9-10,15-16H,3-8,11-14H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyXGJSVRIKGSGHDB-UHFFFAOYSA-N
XLogP3.65
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 10137505) is 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCN(C)CC3)n2)cc1F.
What is the InChIKey of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XGJSVRIKGSGHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O/c1-29-11-13-30(14-12-29)22-27-20(24-16-7-5-3-4-6-8-16)26-21(28-22)25-17-9-10-19(31-2)18(23)15-17/h9-10,15-16H,3-8,11-14H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 429.54 g/mol, XLogP of 3.65, 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-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).