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

C21H31FN8O — CID 11177911

IUPAC6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCNC2)n1
InChIInChI=1S/C21H31FN8O/c1-3-30-10-4-5-16(30)13-24-19-27-20(25-14-6-7-18(31-2)17(22)11-14)29-21(28-19)26-15-8-9-23-12-15/h6-7,11,15-16,23H,3-5,8-10,12-13H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyGGACMHHACOPSSB-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.43
Rot. Bonds9

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

6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 11177911) has the molecular formula C21H31FN8O and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine
PubChem CID11177911
Molecular FormulaC21H31FN8O
Molecular Weight430.53 g/mol
Exact Mass430.26
IUPAC Name6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCNC2)n1
InChIInChI=1S/C21H31FN8O/c1-3-30-10-4-5-16(30)13-24-19-27-20(25-14-6-7-18(31-2)17(22)11-14)29-21(28-19)26-15-8-9-23-12-15/h6-7,11,15-16,23H,3-5,8-10,12-13H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyGGACMHHACOPSSB-UHFFFAOYSA-N
XLogP2.43
TPSA99.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine (CID 11177911) is 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCNC2)n1.
What is the InChIKey of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GGACMHHACOPSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN8O/c1-3-30-10-4-5-16(30)13-24-19-27-20(25-14-6-7-18(31-2)17(22)11-14)29-21(28-19)26-15-8-9-23-12-15/h6-7,11,15-16,23H,3-5,8-10,12-13H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine?
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 430.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11177911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).