4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine

C23H34ClN7O — CID 11397006

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCC3CCNCC3)nc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C23H34ClN7O/c1-32-20-9-8-18(14-19(20)24)28-23-30-21(26-15-16-10-12-25-13-11-16)29-22(31-23)27-17-6-4-2-3-5-7-17/h8-9,14,16-17,25H,2-7,10-13,15H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyFPBVLVNGZAFDDF-UHFFFAOYSA-N
MW460.03 g/mol
LogP4.82
Rot. Bonds8

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11397006) has the molecular formula C23H34ClN7O and a molecular weight of 460.03 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID11397006
Molecular FormulaC23H34ClN7O
Molecular Weight460.03 g/mol
Exact Mass459.25
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCC3CCNCC3)nc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C23H34ClN7O/c1-32-20-9-8-18(14-19(20)24)28-23-30-21(26-15-16-10-12-25-13-11-16)29-22(31-23)27-17-6-4-2-3-5-7-17/h8-9,14,16-17,25H,2-7,10-13,15H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyFPBVLVNGZAFDDF-UHFFFAOYSA-N
XLogP4.82
TPSA96.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.03
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 11397006) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NCC3CCNCC3)nc(NC3CCCCCC3)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FPBVLVNGZAFDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN7O/c1-32-20-9-8-18(14-19(20)24)28-23-30-21(26-15-16-10-12-25-13-11-16)29-22(31-23)27-17-6-4-2-3-5-7-17/h8-9,14,16-17,25H,2-7,10-13,15H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 460.03 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11397006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).