7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene

C24H26ClFN6 — CID 155705457

IUPAC7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene
SMILESC=C.Nc1nc2cc(CCC3CCC(n4ccc5c(N)ncnc54)C3)cc(F)c2cc1Cl
InChIInChI=1S/C22H22ClFN6.C2H4/c23-17-10-16-18(24)8-13(9-19(16)29-21(17)26)2-1-12-3-4-14(7-12)30-6-5-15-20(25)27-11-28-22(15)30;1-2/h5-6,8-12,14H,1-4,7H2,(H2,26,29)(H2,25,27,28);1-2H2
InChIKeyWCBWNJZZTYRKRB-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.71
Rot. Bonds4

About 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene

7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene (PubChem CID 155705457) has the molecular formula C24H26ClFN6 and a molecular weight of 452.97 g/mol. Its IUPAC name is 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene.

Molecular Properties

Compound Name7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene
PubChem CID155705457
Molecular FormulaC24H26ClFN6
Molecular Weight452.97 g/mol
Exact Mass452.19
IUPAC Name7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene
SMILESC=C.Nc1nc2cc(CCC3CCC(n4ccc5c(N)ncnc54)C3)cc(F)c2cc1Cl
InChIInChI=1S/C22H22ClFN6.C2H4/c23-17-10-16-18(24)8-13(9-19(16)29-21(17)26)2-1-12-3-4-14(7-12)30-6-5-15-20(25)27-11-28-22(15)30;1-2/h5-6,8-12,14H,1-4,7H2,(H2,26,29)(H2,25,27,28);1-2H2
InChIKeyWCBWNJZZTYRKRB-UHFFFAOYSA-N
XLogP5.71
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloroquinolin-2-amine
CID 126638050
7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
CID 167150421
7-[3-(4-aminobutyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167462175
7-[3-[2-(6-amino-3-pyridinyl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134417070
(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol
CID 138748418
7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine
CID 155315707
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine
CID 145263806
7-[3-[(4-chlorophenyl)methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142419646
7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138713003
(1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486880
7-[2-[(3aS,4R,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
CID 155164875
7-[3-[2-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155362929

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene?
The IUPAC name of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene (CID 155705457) is 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene.
What is the SMILES notation for 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene?
The canonical SMILES for 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene is C=C.Nc1nc2cc(CCC3CCC(n4ccc5c(N)ncnc54)C3)cc(F)c2cc1Cl.
What is the InChIKey of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene?
The InChIKey is WCBWNJZZTYRKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6.C2H4/c23-17-10-16-18(24)8-13(9-19(16)29-21(17)26)2-1-12-3-4-14(7-12)30-6-5-15-20(25)27-11-28-22(15)30;1-2/h5-6,8-12,14H,1-4,7H2,(H2,26,29)(H2,25,27,28);1-2H2.
What are the key properties of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene?
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene has a molecular weight of 452.97 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene is sourced from PubChem (CID 155705457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).