4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C24H36ClN7O — CID 90952044

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCN1)N(CC1CCCCC1)c1nc(N)nc(Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C24H36ClN7O/c1-3-20(19-10-7-13-27-19)32(15-16-8-5-4-6-9-16)24-30-22(26)29-23(31-24)28-17-11-12-21(33-2)18(25)14-17/h11-12,14,16,19-20,27H,3-10,13,15H2,1-2H3,(H3,26,28,29,30,31)
InChIKeyPFPYHKUMZYODKX-UHFFFAOYSA-N
MW474.05 g/mol
LogP4.78
Rot. Bonds9

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 90952044) has the molecular formula C24H36ClN7O and a molecular weight of 474.05 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID90952044
Molecular FormulaC24H36ClN7O
Molecular Weight474.05 g/mol
Exact Mass473.27
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C1CCCN1)N(CC1CCCCC1)c1nc(N)nc(Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C24H36ClN7O/c1-3-20(19-10-7-13-27-19)32(15-16-8-5-4-6-9-16)24-30-22(26)29-23(31-24)28-17-11-12-21(33-2)18(25)14-17/h11-12,14,16,19-20,27H,3-10,13,15H2,1-2H3,(H3,26,28,29,30,31)
InChIKeyPFPYHKUMZYODKX-UHFFFAOYSA-N
XLogP4.78
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-piperidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 69483746
4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90802670
4-N-cycloheptyl-2-N-[3-(3-fluoro-4-methoxyphenyl)propyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 91294118
4-N-cycloheptyl-2-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90859288
4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90901786
2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 69486066
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-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 91404264
4-N-cycloheptyl-2-N-[3-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 91328593
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 11397006
4-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-methylamino]cyclohexan-1-ol
CID 10096488
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
CID 142875975

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 90952044) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(C1CCCN1)N(CC1CCCCC1)c1nc(N)nc(Nc2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PFPYHKUMZYODKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN7O/c1-3-20(19-10-7-13-27-19)32(15-16-8-5-4-6-9-16)24-30-22(26)29-23(31-24)28-17-11-12-21(33-2)18(25)14-17/h11-12,14,16,19-20,27H,3-10,13,15H2,1-2H3,(H3,26,28,29,30,31).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 474.05 g/mol, XLogP of 4.78, 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-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90952044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).