4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine

C23H25ClFN5OS — CID 11583702

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(Sc3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C23H25ClFN5OS/c1-31-20-13-10-17(14-19(20)24)27-22-28-21(26-16-6-4-2-3-5-7-16)29-23(30-22)32-18-11-8-15(25)9-12-18/h8-14,16H,2-7H2,1H3,(H2,26,27,28,29,30)
InChIKeyDUIJARWGHYPOCI-UHFFFAOYSA-N
MW474.01 g/mol
LogP6.70
Rot. Bonds7

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 11583702) has the molecular formula C23H25ClFN5OS and a molecular weight of 474.01 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID11583702
Molecular FormulaC23H25ClFN5OS
Molecular Weight474.01 g/mol
Exact Mass473.15
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(Sc3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C23H25ClFN5OS/c1-31-20-13-10-17(14-19(20)24)27-22-28-21(26-16-6-4-2-3-5-7-16)29-23(30-22)32-18-11-8-15(25)9-12-18/h8-14,16H,2-7H2,1H3,(H2,26,27,28,29,30)
InChIKeyDUIJARWGHYPOCI-UHFFFAOYSA-N
XLogP6.70
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine (CID 11583702) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(Sc3ccc(F)cc3)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DUIJARWGHYPOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5OS/c1-31-20-13-10-17(14-19(20)24)27-22-28-21(26-16-6-4-2-3-5-7-16)29-23(30-22)32-18-11-8-15(25)9-12-18/h8-14,16H,2-7H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 474.01 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(4-fluorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11583702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).