[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone

C24H27FN6O3 — CID 69485047

IUPAC[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(C(=O)c2ccc(O)cc2)n1
InChIInChI=1S/C24H27FN6O3/c1-3-31-12-4-5-17(31)14-26-23-28-22(21(33)15-6-9-18(32)10-7-15)29-24(30-23)27-16-8-11-20(34-2)19(25)13-16/h6-11,13,17,32H,3-5,12,14H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyFHJWQJNBSMNWEO-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.60
Rot. Bonds9

About [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone

[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 69485047) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID69485047
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(C(=O)c2ccc(O)cc2)n1
InChIInChI=1S/C24H27FN6O3/c1-3-31-12-4-5-17(31)14-26-23-28-22(21(33)15-6-9-18(32)10-7-15)29-24(30-23)27-16-8-11-20(34-2)19(25)13-16/h6-11,13,17,32H,3-5,12,14H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyFHJWQJNBSMNWEO-UHFFFAOYSA-N
XLogP3.60
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone (CID 69485047) is [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(C(=O)c2ccc(O)cc2)n1.
What is the InChIKey of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is FHJWQJNBSMNWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-3-31-12-4-5-17(31)14-26-23-28-22(21(33)15-6-9-18(32)10-7-15)29-24(30-23)27-16-8-11-20(34-2)19(25)13-16/h6-11,13,17,32H,3-5,12,14H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone?
[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 466.52 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 69485047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).