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

C25H37IN6O2 — CID 89388799

IUPAC2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1COc1nc(Nc2ccc(OC)c(CI)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H37IN6O2/c1-3-32-14-8-11-21(32)17-34-25-30-23(27-19-9-6-4-5-7-10-19)29-24(31-25)28-20-12-13-22(33-2)18(15-20)16-26/h12-13,15,19,21H,3-11,14,16-17H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyPTIPNLLUQYDKBD-UHFFFAOYSA-N
MW580.52 g/mol
LogP5.56
Rot. Bonds10

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

2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 89388799) has the molecular formula C25H37IN6O2 and a molecular weight of 580.52 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine
PubChem CID89388799
Molecular FormulaC25H37IN6O2
Molecular Weight580.52 g/mol
Exact Mass580.20
IUPAC Name2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1COc1nc(Nc2ccc(OC)c(CI)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H37IN6O2/c1-3-32-14-8-11-21(32)17-34-25-30-23(27-19-9-6-4-5-7-10-19)29-24(31-25)28-20-12-13-22(33-2)18(15-20)16-26/h12-13,15,19,21H,3-11,14,16-17H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyPTIPNLLUQYDKBD-UHFFFAOYSA-N
XLogP5.56
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
CID 11466234
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
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
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
4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one
CID 136595789
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
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

Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine (CID 89388799) is 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine is CCN1CCCC1COc1nc(Nc2ccc(OC)c(CI)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PTIPNLLUQYDKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37IN6O2/c1-3-32-14-8-11-21(32)17-34-25-30-23(27-19-9-6-4-5-7-10-19)29-24(31-25)28-20-12-13-22(33-2)18(15-20)16-26/h12-13,15,19,21H,3-11,14,16-17H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine?
2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 580.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 89388799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).