N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine

C21H15ClFN7 — CID 53252131

IUPACN-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C21H15ClFN7/c1-11(29-21-19-20(25-9-24-19)26-10-27-21)15-8-16(22)14-5-6-28-30-18(14)17(15)12-3-2-4-13(23)7-12/h2-11H,1H3,(H2,24,25,26,27,29)/t11-/m0/s1
InChIKeyKRDULPYOVRWKMA-NSHDSACASA-N
MW419.85 g/mol
LogP4.93
Rot. Bonds4

About N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 53252131) has the molecular formula C21H15ClFN7 and a molecular weight of 419.85 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID53252131
Molecular FormulaC21H15ClFN7
Molecular Weight419.85 g/mol
Exact Mass419.11
IUPAC NameN-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C21H15ClFN7/c1-11(29-21-19-20(25-9-24-19)26-10-27-21)15-8-16(22)14-5-6-28-30-18(14)17(15)12-3-2-4-13(23)7-12/h2-11H,1H3,(H2,24,25,26,27,29)/t11-/m0/s1
InChIKeyKRDULPYOVRWKMA-NSHDSACASA-N
XLogP4.93
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine (CID 53252131) is N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is KRDULPYOVRWKMA-NSHDSACASA-N. The full InChI is InChI=1S/C21H15ClFN7/c1-11(29-21-19-20(25-9-24-19)26-10-27-21)15-8-16(22)14-5-6-28-30-18(14)17(15)12-3-2-4-13(23)7-12/h2-11H,1H3,(H2,24,25,26,27,29)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 419.85 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 53252131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).