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

C20H14ClF3N4O — CID 56849560

IUPACN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N4O/c1-28-8-7-16-18(28)19(26-11-25-16)27-13-5-6-17(15(21)10-13)29-14-4-2-3-12(9-14)20(22,23)24/h2-11H,1H3,(H,25,26,27)
InChIKeyRWQIOAPAHWFTMQ-UHFFFAOYSA-N
MW418.81 g/mol
LogP6.18
Rot. Bonds4

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

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56849560) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56849560
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N4O/c1-28-8-7-16-18(28)19(26-11-25-16)27-13-5-6-17(15(21)10-13)29-14-4-2-3-12(9-14)20(22,23)24/h2-11H,1H3,(H,25,26,27)
InChIKeyRWQIOAPAHWFTMQ-UHFFFAOYSA-N
XLogP6.18
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tak-285
CID 11620908
2-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy)ethan-1-ol
CID 11684629
2-{2-[4-({5-Chloro-6-[3-(Trifluoromethyl)phenoxy]pyridin-3-Yl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethoxy}ethanol
CID 16736274
N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162640226
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-2-hydroxyacetamide
CID 56849846
N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-2-hydroxy-2-methylpropanamide
CID 56849848
5-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
2-({2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}thio)ethanol
CID 56851051
2-({2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}sulfinyl)ethanol
CID 56851052
2-({2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}sulfonyl)ethanol
CID 56851053
4-[3-Chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 56851288

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 56849560) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is RWQIOAPAHWFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c1-28-8-7-16-18(28)19(26-11-25-16)27-13-5-6-17(15(21)10-13)29-14-4-2-3-12(9-14)20(22,23)24/h2-11H,1H3,(H,25,26,27).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 418.81 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56849560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).