2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine

C31H50FN7O5 — CID 69437596

IUPAC2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOCCOCCOCCOCCN1CCCC1CNc1nc(N)nc(N(CC2CCCCC2)c2ccc(OC)c(F)c2)n1
InChIInChI=1S/C31H50FN7O5/c1-40-15-16-43-19-20-44-18-17-42-14-13-38-12-6-9-26(38)22-34-30-35-29(33)36-31(37-30)39(23-24-7-4-3-5-8-24)25-10-11-28(41-2)27(32)21-25/h10-11,21,24,26H,3-9,12-20,22-23H2,1-2H3,(H3,33,34,35,36,37)
InChIKeyDHONHPXSZJEKGH-UHFFFAOYSA-N
MW619.78 g/mol
LogP3.89
Rot. Bonds20

About 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine

2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 69437596) has the molecular formula C31H50FN7O5 and a molecular weight of 619.78 g/mol. Its IUPAC name is 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID69437596
Molecular FormulaC31H50FN7O5
Molecular Weight619.78 g/mol
Exact Mass619.39
IUPAC Name2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOCCOCCOCCOCCN1CCCC1CNc1nc(N)nc(N(CC2CCCCC2)c2ccc(OC)c(F)c2)n1
InChIInChI=1S/C31H50FN7O5/c1-40-15-16-43-19-20-44-18-17-42-14-13-38-12-6-9-26(38)22-34-30-35-29(33)36-31(37-30)39(23-24-7-4-3-5-8-24)25-10-11-28(41-2)27(32)21-25/h10-11,21,24,26H,3-9,12-20,22-23H2,1-2H3,(H3,33,34,35,36,37)
InChIKeyDHONHPXSZJEKGH-UHFFFAOYSA-N
XLogP3.89
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine (CID 69437596) is 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine is COCCOCCOCCOCCN1CCCC1CNc1nc(N)nc(N(CC2CCCCC2)c2ccc(OC)c(F)c2)n1.
What is the InChIKey of 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DHONHPXSZJEKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50FN7O5/c1-40-15-16-43-19-20-44-18-17-42-14-13-38-12-6-9-26(38)22-34-30-35-29(33)36-31(37-30)39(23-24-7-4-3-5-8-24)25-10-11-28(41-2)27(32)21-25/h10-11,21,24,26H,3-9,12-20,22-23H2,1-2H3,(H3,33,34,35,36,37).
What are the key properties of 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 619.78 g/mol, XLogP of 3.89, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69437596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).