4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine

C26H32FN5O — CID 129064264

IUPAC4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(N)c2)c(C)cn1
InChIInChI=1S/C26H32FN5O/c1-18-17-29-26(16-24(18)30-22-5-3-4-21(28)15-22)31-23-7-6-20(14-25(23)33-2)19-8-11-32(12-9-19)13-10-27/h3-7,14-17,19H,8-13,28H2,1-2H3,(H2,29,30,31)
InChIKeyIBSWDYZRFRUSKP-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.62
Rot. Bonds8

About 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine

4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine (PubChem CID 129064264) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine
PubChem CID129064264
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(N)c2)c(C)cn1
InChIInChI=1S/C26H32FN5O/c1-18-17-29-26(16-24(18)30-22-5-3-4-21(28)15-22)31-23-7-6-20(14-25(23)33-2)19-8-11-32(12-9-19)13-10-27/h3-7,14-17,19H,8-13,28H2,1-2H3,(H2,29,30,31)
InChIKeyIBSWDYZRFRUSKP-UHFFFAOYSA-N
XLogP5.62
TPSA75.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine?
The IUPAC name of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine (CID 129064264) is 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine is COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(N)c2)c(C)cn1.
What is the InChIKey of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine?
The InChIKey is IBSWDYZRFRUSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-18-17-29-26(16-24(18)30-22-5-3-4-21(28)15-22)31-23-7-6-20(14-25(23)33-2)19-8-11-32(12-9-19)13-10-27/h3-7,14-17,19H,8-13,28H2,1-2H3,(H2,29,30,31).
What are the key properties of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine?
4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine has a molecular weight of 449.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine is sourced from PubChem (CID 129064264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).