7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H23F3N6O — CID 139368457

IUPAC7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNCCOCCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C26H23F3N6O/c27-17-7-15(8-18(28)11-17)9-19-10-16-1-2-20(24(29)21(16)12-32-19)22-13-35(4-6-36-5-3-30)26-23(22)25(31)33-14-34-26/h1-2,7-8,10-14H,3-6,9,30H2,(H2,31,33,34)
InChIKeyWTNPHTIVWPAASD-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.21
Rot. Bonds8

About 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139368457) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139368457
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNCCOCCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C26H23F3N6O/c27-17-7-15(8-18(28)11-17)9-19-10-16-1-2-20(24(29)21(16)12-32-19)22-13-35(4-6-36-5-3-30)26-23(22)25(31)33-14-34-26/h1-2,7-8,10-14H,3-6,9,30H2,(H2,31,33,34)
InChIKeyWTNPHTIVWPAASD-UHFFFAOYSA-N
XLogP4.21
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
CID 24746218
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methoxypropyl)amine
CID 24746385
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanol
CID 44431983
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
N4-(9-ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-ylpropyl)-pyrimidine-2,4-diamine
CID 51031035
5-(2,3-Dimethyl-cyclohexyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381850
2-[[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]methyl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridine
CID 9828521
5-N-(1H-indol-3-ylmethyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-4,5-diamine
CID 10253331
3-[2-(Cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N-(2-methoxyethyl)imidazo[1,2-a]pyridin-8-amine
CID 15954556
5-Cyclopentyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381588
5-Cyclohexyl-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381604

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 139368457) is 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is NCCOCCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21.
What is the InChIKey of 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WTNPHTIVWPAASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c27-17-7-15(8-18(28)11-17)9-19-10-16-1-2-20(24(29)21(16)12-32-19)22-13-35(4-6-36-5-3-30)26-23(22)25(31)33-14-34-26/h1-2,7-8,10-14H,3-6,9,30H2,(H2,31,33,34).
What are the key properties of 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 492.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-aminoethoxy)ethyl]-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139368457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).