5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H33FN6 — CID 167460746

IUPAC5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=Cc1cn(C2CCC(CN3CC(CNCCc4ccc(F)cc4)C3)C2)c2ncnc(N)c12
InChIInChI=1S/C26H33FN6/c1-2-21-16-33(26-24(21)25(28)30-17-31-26)23-8-5-19(11-23)13-32-14-20(15-32)12-29-10-9-18-3-6-22(27)7-4-18/h2-4,6-7,16-17,19-20,23,29H,1,5,8-15H2,(H2,28,30,31)
InChIKeyJVSJZFOZUDHXKS-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.90
Rot. Bonds9

About 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167460746) has the molecular formula C26H33FN6 and a molecular weight of 448.59 g/mol. Its IUPAC name is 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167460746
Molecular FormulaC26H33FN6
Molecular Weight448.59 g/mol
Exact Mass448.28
IUPAC Name5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=Cc1cn(C2CCC(CN3CC(CNCCc4ccc(F)cc4)C3)C2)c2ncnc(N)c12
InChIInChI=1S/C26H33FN6/c1-2-21-16-33(26-24(21)25(28)30-17-31-26)23-8-5-19(11-23)13-32-14-20(15-32)12-29-10-9-18-3-6-22(27)7-4-18/h2-4,6-7,16-17,19-20,23,29H,1,5,8-15H2,(H2,28,30,31)
InChIKeyJVSJZFOZUDHXKS-UHFFFAOYSA-N
XLogP3.90
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 167460705
N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 167461823
N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol
CID 167460833
N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 167461511
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
N-(cyclopentylmethyl)-2-(4-fluorophenyl)ethanamine
CID 61342806
(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461710
N'-[[3-(4,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]propane-1,3-diamine;2-hydroxypropan-2-yl hypofluorite
CID 167461733
[4-amino-7-[3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 156730099
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N'-[[(1R,3S)-3-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)cyclopentyl]methyl]propane-1,3-diamine
CID 167460684
2-(4-fluorophenyl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 62656306

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 167460746) is 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is C=Cc1cn(C2CCC(CN3CC(CNCCc4ccc(F)cc4)C3)C2)c2ncnc(N)c12.
What is the InChIKey of 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JVSJZFOZUDHXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6/c1-2-21-16-33(26-24(21)25(28)30-17-31-26)23-8-5-19(11-23)13-32-14-20(15-32)12-29-10-9-18-3-6-22(27)7-4-18/h2-4,6-7,16-17,19-20,23,29H,1,5,8-15H2,(H2,28,30,31).
What are the key properties of 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 448.59 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-7-[3-[[3-[[2-(4-fluorophenyl)ethylamino]methyl]azetidin-1-yl]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167460746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).