methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate

C25H37FN8O2 — CID 142960878

IUPACmethyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(Nc2nc(NC3CCCCCC3)nc(N(N)c3ccc(C)c(F)c3)n2)CC1
InChIInChI=1S/C25H37FN8O2/c1-17-9-10-20(15-21(17)26)34(27)25-31-23(28-18-7-5-3-4-6-8-18)30-24(32-25)29-19-11-13-33(14-12-19)16-22(35)36-2/h9-10,15,18-19H,3-8,11-14,16,27H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyKINQKGXDSUSYJX-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.51
Rot. Bonds8

About methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate

methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate (PubChem CID 142960878) has the molecular formula C25H37FN8O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate
PubChem CID142960878
Molecular FormulaC25H37FN8O2
Molecular Weight500.62 g/mol
Exact Mass500.30
IUPAC Namemethyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(Nc2nc(NC3CCCCCC3)nc(N(N)c3ccc(C)c(F)c3)n2)CC1
InChIInChI=1S/C25H37FN8O2/c1-17-9-10-20(15-21(17)26)34(27)25-31-23(28-18-7-5-3-4-6-8-18)30-24(32-25)29-19-11-13-33(14-12-19)16-22(35)36-2/h9-10,15,18-19H,3-8,11-14,16,27H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyKINQKGXDSUSYJX-UHFFFAOYSA-N
XLogP3.51
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate (CID 142960878) is methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate is COC(=O)CN1CCC(Nc2nc(NC3CCCCCC3)nc(N(N)c3ccc(C)c(F)c3)n2)CC1.
What is the InChIKey of methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate?
The InChIKey is KINQKGXDSUSYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN8O2/c1-17-9-10-20(15-21(17)26)34(27)25-31-23(28-18-7-5-3-4-6-8-18)30-24(32-25)29-19-11-13-33(14-12-19)16-22(35)36-2/h9-10,15,18-19H,3-8,11-14,16,27H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate?
methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate has a molecular weight of 500.62 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(N-amino-3-fluoro-4-methylanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 142960878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).