1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

C21H39FN8O — CID 91481733

IUPAC1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1CCCC1CN1C(N)N(CCN(C)C)C(N)N(c2cccc(OC)c2F)C1N
InChIInChI=1S/C21H39FN8O/c1-5-27-11-7-8-15(27)14-29-19(23)28(13-12-26(2)3)20(24)30(21(29)25)16-9-6-10-17(31-4)18(16)22/h6,9-10,15,19-21H,5,7-8,11-14,23-25H2,1-4H3
InChIKeyPUCZWVHZOABVQC-UHFFFAOYSA-N
MW438.60 g/mol
LogP0.03
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (PubChem CID 91481733) has the molecular formula C21H39FN8O and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
PubChem CID91481733
Molecular FormulaC21H39FN8O
Molecular Weight438.60 g/mol
Exact Mass438.32
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1CCCC1CN1C(N)N(CCN(C)C)C(N)N(c2cccc(OC)c2F)C1N
InChIInChI=1S/C21H39FN8O/c1-5-27-11-7-8-15(27)14-29-19(23)28(13-12-26(2)3)20(24)30(21(29)25)16-9-6-10-17(31-4)18(16)22/h6,9-10,15,19-21H,5,7-8,11-14,23-25H2,1-4H3
InChIKeyPUCZWVHZOABVQC-UHFFFAOYSA-N
XLogP0.03
TPSA103.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine with MolForge

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Related Compounds

1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
CID 69211792
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
CID 69286217
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine
CID 69286208
1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
CID 69207117
[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113453609
1-(2-fluoro-3-methoxyphenyl)-2,6-dimethylpiperidine
CID 123745923
[(2R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 104794526
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(3-fluoro-2,6-dimethoxyphenyl)-N-methylethenamine
CID 89080621
2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-N,N-dimethylethanamine
CID 46977037
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 104792400
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 104792731
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (CID 91481733) is 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is CCN1CCCC1CN1C(N)N(CCN(C)C)C(N)N(c2cccc(OC)c2F)C1N.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The InChIKey is PUCZWVHZOABVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN8O/c1-5-27-11-7-8-15(27)14-29-19(23)28(13-12-26(2)3)20(24)30(21(29)25)16-9-6-10-17(31-4)18(16)22/h6,9-10,15,19-21H,5,7-8,11-14,23-25H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine has a molecular weight of 438.60 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is sourced from PubChem (CID 91481733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).