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

C24H27ClFN7O2 — CID 155738682

IUPAC7-[2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;propane-2,2-diol
SMILESCC(C)(O)O.Nc1nc2cc(CCC3=CC(n4ncc5c(N)ncnc54)CC3)cc(F)c2cc1Cl
InChIInChI=1S/C21H19ClFN7.C3H8O2/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;1-3(2,4)5/h5-10,13H,1-4H2,(H2,25,29)(H2,24,26,27);4-5H,1-2H3
InChIKeyYOOLVWOLSSSVSF-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.93
Rot. Bonds4

About 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

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 (PubChem CID 155738682) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;propane-2,2-diol
PubChem CID155738682
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC Name7-[2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopenten-1-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;propane-2,2-diol
SMILESCC(C)(O)O.Nc1nc2cc(CCC3=CC(n4ncc5c(N)ncnc54)CC3)cc(F)c2cc1Cl
InChIInChI=1S/C21H19ClFN7.C3H8O2/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;1-3(2,4)5/h5-10,13H,1-4H2,(H2,25,29)(H2,24,26,27);4-5H,1-2H3
InChIKeyYOOLVWOLSSSVSF-UHFFFAOYSA-N
XLogP3.93
TPSA148.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)O.Nc1nc2cc(CCC3=CC(n4ncc5c(N)ncnc54)CC3)cc(F)c2cc1Cl.
What is the InChIKey of 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?
The InChIKey is YOOLVWOLSSSVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7.C3H8O2/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;1-3(2,4)5/h5-10,13H,1-4H2,(H2,25,29)(H2,24,26,27);4-5H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 499.98 g/mol, XLogP of 3.93, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155738682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).