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

C21H30FN7O — CID 10180099

IUPAC4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N2CCCC2)n1
InChIInChI=1S/C21H30FN7O/c1-3-28-12-6-7-16(28)14-23-19-25-20(27-21(26-19)29-10-4-5-11-29)24-15-8-9-18(30-2)17(22)13-15/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyRUULTJRLMHSXAQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.26
Rot. Bonds8

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

4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 10180099) has the molecular formula C21H30FN7O and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID10180099
Molecular FormulaC21H30FN7O
Molecular Weight415.52 g/mol
Exact Mass415.25
IUPAC Name4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N2CCCC2)n1
InChIInChI=1S/C21H30FN7O/c1-3-28-12-6-7-16(28)14-23-19-25-20(27-21(26-19)29-10-4-5-11-29)24-15-8-9-18(30-2)17(22)13-15/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyRUULTJRLMHSXAQ-UHFFFAOYSA-N
XLogP3.26
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 10180099) is 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N2CCCC2)n1.
What is the InChIKey of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is RUULTJRLMHSXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O/c1-3-28-12-6-7-16(28)14-23-19-25-20(27-21(26-19)29-10-4-5-11-29)24-15-8-9-18(30-2)17(22)13-15/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 415.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10180099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).