7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine

C21H19ClFN7 — CID 167185281

IUPAC7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
SMILESNc1nc2cc(CCC3=C[C@@H](n4ncc5c(N)ncnc54)CC3)cc(F)c2cc1Cl
InChIInChI=1S/C21H19ClFN7/c22-16-8-14-17(23)6-12(7-18(14)29-20(16)25)2-1-11-3-4-13(5-11)30-21-15(9-28-30)19(24)26-10-27-21/h5-10,13H,1-4H2,(H2,25,29)(H2,24,26,27)/t13-/m0/s1
InChIKeyQANVYSCMCLBNDY-ZDUSSCGKSA-N
MW423.88 g/mol
LogP4.23
Rot. Bonds4

About 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine

7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine (PubChem CID 167185281) has the molecular formula C21H19ClFN7 and a molecular weight of 423.88 g/mol. Its IUPAC name is 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
PubChem CID167185281
Molecular FormulaC21H19ClFN7
Molecular Weight423.88 g/mol
Exact Mass423.14
IUPAC Name7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
SMILESNc1nc2cc(CCC3=C[C@@H](n4ncc5c(N)ncnc54)CC3)cc(F)c2cc1Cl
InChIInChI=1S/C21H19ClFN7/c22-16-8-14-17(23)6-12(7-18(14)29-20(16)25)2-1-11-3-4-13(5-11)30-21-15(9-28-30)19(24)26-10-27-21/h5-10,13H,1-4H2,(H2,25,29)(H2,24,26,27)/t13-/m0/s1
InChIKeyQANVYSCMCLBNDY-ZDUSSCGKSA-N
XLogP4.23
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;propane-2,2-diol
CID 155738682
7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
CID 167150421
3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486864
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene
CID 155705457
(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 138748261
2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol
CID 167150465
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-N-methylquinolin-2-amine
CID 138748501
(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-[(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
(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
(1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 138748628
(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethynylcyclopentane-1,2-diol
CID 164730707

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
The IUPAC name of 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine (CID 167185281) is 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine.
What is the SMILES notation for 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
The canonical SMILES for 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine is Nc1nc2cc(CCC3=C[C@@H](n4ncc5c(N)ncnc54)CC3)cc(F)c2cc1Cl.
What is the InChIKey of 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
The InChIKey is QANVYSCMCLBNDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClFN7/c22-16-8-14-17(23)6-12(7-18(14)29-20(16)25)2-1-11-3-4-13(5-11)30-21-15(9-28-30)19(24)26-10-27-21/h5-10,13H,1-4H2,(H2,25,29)(H2,24,26,27)/t13-/m0/s1.
What are the key properties of 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine has a molecular weight of 423.88 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3S)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine is sourced from PubChem (CID 167185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).