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

C23H34FN7O — CID 10138339

IUPAC6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C23H34FN7O/c1-3-30-14-8-9-18(30)16-25-21-27-22(26-17-10-11-20(32-2)19(24)15-17)29-23(28-21)31-12-6-4-5-7-13-31/h10-11,15,18H,3-9,12-14,16H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyZPAIMPQOSCKZNO-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.04
Rot. Bonds8

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

6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 10138339) has the molecular formula C23H34FN7O and a molecular weight of 443.57 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID10138339
Molecular FormulaC23H34FN7O
Molecular Weight443.57 g/mol
Exact Mass443.28
IUPAC Name6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C23H34FN7O/c1-3-30-14-8-9-18(30)16-25-21-27-22(26-17-10-11-20(32-2)19(24)15-17)29-23(28-21)31-12-6-4-5-7-13-31/h10-11,15,18H,3-9,12-14,16H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyZPAIMPQOSCKZNO-UHFFFAOYSA-N
XLogP4.04
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 10138339) is 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZPAIMPQOSCKZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O/c1-3-30-14-8-9-18(30)16-25-21-27-22(26-17-10-11-20(32-2)19(24)15-17)29-23(28-21)31-12-6-4-5-7-13-31/h10-11,15,18H,3-9,12-14,16H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 443.57 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10138339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).