N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

C20H14ClF3N4O2 — CID 56849562

IUPACN-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N4O2/c1-28-8-7-16-18(28)19(26-11-25-16)27-12-5-6-17(15(21)9-12)29-13-3-2-4-14(10-13)30-20(22,23)24/h2-11H,1H3,(H,25,26,27)
InChIKeyQFMCOTDYFYKZNH-UHFFFAOYSA-N
MW434.81 g/mol
LogP6.06
Rot. Bonds5

About N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56849562) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56849562
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC NameN-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N4O2/c1-28-8-7-16-18(28)19(26-11-25-16)27-12-5-6-17(15(21)9-12)29-13-3-2-4-14(10-13)30-20(22,23)24/h2-11H,1H3,(H,25,26,27)
InChIKeyQFMCOTDYFYKZNH-UHFFFAOYSA-N
XLogP6.06
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 56849562) is N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is QFMCOTDYFYKZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-28-8-7-16-18(28)19(26-11-25-16)27-12-5-6-17(15(21)9-12)29-13-3-2-4-14(10-13)30-20(22,23)24/h2-11H,1H3,(H,25,26,27).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 434.81 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56849562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).