4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

C31H42IN7O — CID 89359948

IUPAC4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCC(N(C)c2nc(Nc3ccc(OCc4ccccc4)c(CI)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C31H42IN7O/c1-38-18-16-27(17-19-38)39(2)31-36-29(33-25-12-8-3-4-9-13-25)35-30(37-31)34-26-14-15-28(24(20-26)21-32)40-22-23-10-6-5-7-11-23/h5-7,10-11,14-15,20,25,27H,3-4,8-9,12-13,16-19,21-22H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyYNCOKVWSDPKYKI-UHFFFAOYSA-N
MW655.63 g/mol
LogP6.79
Rot. Bonds10

About 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 89359948) has the molecular formula C31H42IN7O and a molecular weight of 655.63 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID89359948
Molecular FormulaC31H42IN7O
Molecular Weight655.63 g/mol
Exact Mass655.25
IUPAC Name4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCC(N(C)c2nc(Nc3ccc(OCc4ccccc4)c(CI)c3)nc(NC3CCCCCC3)n2)CC1
InChIInChI=1S/C31H42IN7O/c1-38-18-16-27(17-19-38)39(2)31-36-29(33-25-12-8-3-4-9-13-25)35-30(37-31)34-26-14-15-28(24(20-26)21-32)40-22-23-10-6-5-7-11-23/h5-7,10-11,14-15,20,25,27H,3-4,8-9,12-13,16-19,21-22H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyYNCOKVWSDPKYKI-UHFFFAOYSA-N
XLogP6.79
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 56.79
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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Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 89359948) is 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is CN1CCC(N(C)c2nc(Nc3ccc(OCc4ccccc4)c(CI)c3)nc(NC3CCCCCC3)n2)CC1.
What is the InChIKey of 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is YNCOKVWSDPKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42IN7O/c1-38-18-16-27(17-19-38)39(2)31-36-29(33-25-12-8-3-4-9-13-25)35-30(37-31)34-26-14-15-28(24(20-26)21-32)40-22-23-10-6-5-7-11-23/h5-7,10-11,14-15,20,25,27H,3-4,8-9,12-13,16-19,21-22H2,1-2H3,(H2,33,34,35,36,37).
What are the key properties of 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 655.63 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 89359948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).