4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

C23H21F4N5O — CID 19966948

IUPAC4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESNCCCn1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)c2ccccc21
InChIInChI=1S/C23H21F4N5O/c24-21(25)23(26,27)33-16-6-3-5-15(13-16)30-22-29-11-9-19(31-22)18-14-32(12-4-10-28)20-8-2-1-7-17(18)20/h1-3,5-9,11,13-14,21H,4,10,12,28H2,(H,29,30,31)
InChIKeyUHJXDWNGEWAFOO-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.43
Rot. Bonds9

About 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 19966948) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID19966948
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESNCCCn1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)c2ccccc21
InChIInChI=1S/C23H21F4N5O/c24-21(25)23(26,27)33-16-6-3-5-15(13-16)30-22-29-11-9-19(31-22)18-14-32(12-4-10-28)20-8-2-1-7-17(18)20/h1-3,5-9,11,13-14,21H,4,10,12,28H2,(H,29,30,31)
InChIKeyUHJXDWNGEWAFOO-UHFFFAOYSA-N
XLogP5.43
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 19966969
3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
CID 174614684
4-(1-methylindol-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 175832958
N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232269
(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate
CID 139686417
N-[2-fluoro-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232243
N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine
CID 162537517
4-(1-ethylindol-3-yl)pyrimidin-2-amine
CID 16750666
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
N-[3-(2-chloroethoxy)phenyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 141174304
3-(3-phenylindol-1-yl)propan-1-amine
CID 15134122
4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine
CID 143712206

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (CID 19966948) is 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is NCCCn1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)c2ccccc21.
What is the InChIKey of 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is UHJXDWNGEWAFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O/c24-21(25)23(26,27)33-16-6-3-5-15(13-16)30-22-29-11-9-19(31-22)18-14-32(12-4-10-28)20-8-2-1-7-17(18)20/h1-3,5-9,11,13-14,21H,4,10,12,28H2,(H,29,30,31).
What are the key properties of 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 459.45 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 19966948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).