4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

C23H35IN8 — CID 89297467

IUPAC4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(N)c(I)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C23H35IN8/c1-2-32-13-7-10-18(32)15-26-21-29-22(27-16-8-5-3-4-6-9-16)31-23(30-21)28-17-11-12-20(25)19(24)14-17/h11-12,14,16,18H,2-10,13,15,25H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyGBNDKBSKFMGIOL-UHFFFAOYSA-N
MW550.49 g/mol
LogP4.83
Rot. Bonds8

About 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 89297467) has the molecular formula C23H35IN8 and a molecular weight of 550.49 g/mol. Its IUPAC name is 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID89297467
Molecular FormulaC23H35IN8
Molecular Weight550.49 g/mol
Exact Mass550.20
IUPAC Name4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(N)c(I)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C23H35IN8/c1-2-32-13-7-10-18(32)15-26-21-29-22(27-16-8-5-3-4-6-9-16)31-23(30-21)28-17-11-12-20(25)19(24)14-17/h11-12,14,16,18H,2-10,13,15,25H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyGBNDKBSKFMGIOL-UHFFFAOYSA-N
XLogP4.83
TPSA104.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 71126194
2-N-cycloheptyl-6-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58799102
2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
CID 11466234
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
CID 71126090
bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);hydrochloride
CID 169427399
bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride
CID 160740868
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 10301010
6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-fluoro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;3-fluoro-4-methylaniline;2,4,6-trichloro-1,3,5-triazine
CID 158745912
4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11342231
butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 69207171
2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine
CID 11455838
4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 10228409

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 89297467) is 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(N)c(I)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GBNDKBSKFMGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35IN8/c1-2-32-13-7-10-18(32)15-26-21-29-22(27-16-8-5-3-4-6-9-16)31-23(30-21)28-17-11-12-20(25)19(24)14-17/h11-12,14,16,18H,2-10,13,15,25H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 550.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 89297467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).