4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine

C24H35ClN6O2 — CID 91309250

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine
SMILESCCC1(COc2nc(Nc3ccc(OC)c(Cl)c3)nc(NC3CCCCCC3)n2)CCCN1
InChIInChI=1S/C24H35ClN6O2/c1-3-24(13-8-14-26-24)16-33-23-30-21(27-17-9-6-4-5-7-10-17)29-22(31-23)28-18-11-12-20(32-2)19(25)15-18/h11-12,15,17,26H,3-10,13-14,16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyXHMKAOOHXAAOQN-UHFFFAOYSA-N
MW475.04 g/mol
LogP5.32
Rot. Bonds9

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine (PubChem CID 91309250) has the molecular formula C24H35ClN6O2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine
PubChem CID91309250
Molecular FormulaC24H35ClN6O2
Molecular Weight475.04 g/mol
Exact Mass474.25
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine
SMILESCCC1(COc2nc(Nc3ccc(OC)c(Cl)c3)nc(NC3CCCCCC3)n2)CCCN1
InChIInChI=1S/C24H35ClN6O2/c1-3-24(13-8-14-26-24)16-33-23-30-21(27-17-9-6-4-5-7-10-17)29-22(31-23)28-18-11-12-20(32-2)19(25)15-18/h11-12,15,17,26H,3-10,13-14,16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyXHMKAOOHXAAOQN-UHFFFAOYSA-N
XLogP5.32
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
CID 142875975
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-methyl-1,3,5-triazine-2,4-diamine
CID 157445114
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 11397006
CID 87926427
CID 87926427
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine;ethane
CID 143126772
4-N-(3-chloro-4-methoxyphenyl)-2-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 112910612
sodium;6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(1-methylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine;methane;(1-methylpyrrolidin-2-yl)methanol;hydroxide
CID 157479410
2-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-methoxyphenyl)-4-N-cycloheptyl-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 10322649
4-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-methylamino]cyclohexan-1-ol
CID 10096488
tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
CID 11627558
2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol
CID 71126004
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane
CID 160758373

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine (CID 91309250) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine is CCC1(COc2nc(Nc3ccc(OC)c(Cl)c3)nc(NC3CCCCCC3)n2)CCCN1.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is XHMKAOOHXAAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN6O2/c1-3-24(13-8-14-26-24)16-33-23-30-21(27-17-9-6-4-5-7-10-17)29-22(31-23)28-18-11-12-20(32-2)19(25)15-18/h11-12,15,17,26H,3-10,13-14,16H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 475.04 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 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-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91309250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).