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

C24H36FN7O — CID 10204684

IUPAC6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H36FN7O/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyXZIPGEMTSDNKPH-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.65
Rot. Bonds10

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

6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10204684) has the molecular formula C24H36FN7O and a molecular weight of 457.60 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10204684
Molecular FormulaC24H36FN7O
Molecular Weight457.60 g/mol
Exact Mass457.30
IUPAC Name6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H36FN7O/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyXZIPGEMTSDNKPH-UHFFFAOYSA-N
XLogP4.65
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 10204684) is 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.
What is the InChIKey of 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XZIPGEMTSDNKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN7O/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 457.60 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10204684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).