1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea

C24H23FN6O2 — CID 67447957

IUPAC1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)c(NCc3ccccc3)cc(-c3cnc(OC)nc3)c2cn1
InChIInChI=1S/C24H23FN6O2/c1-3-26-23(32)31-21-10-18-19(14-28-21)17(16-12-29-24(33-2)30-13-16)9-20(22(18)25)27-11-15-7-5-4-6-8-15/h4-10,12-14,27H,3,11H2,1-2H3,(H2,26,28,31,32)
InChIKeyQGAZQBFEFNLRSW-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.59
Rot. Bonds7

About 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea

1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea (PubChem CID 67447957) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea
PubChem CID67447957
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)c(NCc3ccccc3)cc(-c3cnc(OC)nc3)c2cn1
InChIInChI=1S/C24H23FN6O2/c1-3-26-23(32)31-21-10-18-19(14-28-21)17(16-12-29-24(33-2)30-13-16)9-20(22(18)25)27-11-15-7-5-4-6-8-15/h4-10,12-14,27H,3,11H2,1-2H3,(H2,26,28,31,32)
InChIKeyQGAZQBFEFNLRSW-UHFFFAOYSA-N
XLogP4.59
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea?
The IUPAC name of 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea (CID 67447957) is 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea is CCNC(=O)Nc1cc2c(F)c(NCc3ccccc3)cc(-c3cnc(OC)nc3)c2cn1.
What is the InChIKey of 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea?
The InChIKey is QGAZQBFEFNLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-3-26-23(32)31-21-10-18-19(14-28-21)17(16-12-29-24(33-2)30-13-16)9-20(22(18)25)27-11-15-7-5-4-6-8-15/h4-10,12-14,27H,3,11H2,1-2H3,(H2,26,28,31,32).
What are the key properties of 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea?
1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea has a molecular weight of 446.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)-5-fluoro-8-(2-methoxypyrimidin-5-yl)isoquinolin-3-yl]-3-ethylurea is sourced from PubChem (CID 67447957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).