N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine

C24H27FN4O3S — CID 18794201

IUPACN-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine
SMILESCOC1CCN(CCOc2cccc(Nc3nccc(Sc4ccc(F)cc4)n3)c2)C1OC
InChIInChI=1S/C24H27FN4O3S/c1-30-21-11-13-29(23(21)31-2)14-15-32-19-5-3-4-18(16-19)27-24-26-12-10-22(28-24)33-20-8-6-17(25)7-9-20/h3-10,12,16,21,23H,11,13-15H2,1-2H3,(H,26,27,28)
InChIKeyDPZCJSGOABJYEY-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.58
Rot. Bonds10

About N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine

N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine (PubChem CID 18794201) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine
PubChem CID18794201
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine
SMILESCOC1CCN(CCOc2cccc(Nc3nccc(Sc4ccc(F)cc4)n3)c2)C1OC
InChIInChI=1S/C24H27FN4O3S/c1-30-21-11-13-29(23(21)31-2)14-15-32-19-5-3-4-18(16-19)27-24-26-12-10-22(28-24)33-20-8-6-17(25)7-9-20/h3-10,12,16,21,23H,11,13-15H2,1-2H3,(H,26,27,28)
InChIKeyDPZCJSGOABJYEY-UHFFFAOYSA-N
XLogP4.58
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine?
The IUPAC name of N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine (CID 18794201) is N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine?
The canonical SMILES for N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine is COC1CCN(CCOc2cccc(Nc3nccc(Sc4ccc(F)cc4)n3)c2)C1OC.
What is the InChIKey of N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine?
The InChIKey is DPZCJSGOABJYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-30-21-11-13-29(23(21)31-2)14-15-32-19-5-3-4-18(16-19)27-24-26-12-10-22(28-24)33-20-8-6-17(25)7-9-20/h3-10,12,16,21,23H,11,13-15H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine?
N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine has a molecular weight of 470.57 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dimethoxypyrrolidin-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 18794201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).