1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea

C20H21ClN8O2 — CID 69097697

IUPAC1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea
SMILESCNC(=O)NCCOc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C20H21ClN8O2/c1-11(28-18-16-17(25-9-24-16)26-10-27-18)14-8-12-4-3-5-13(21)15(12)19(29-14)31-7-6-23-20(30)22-2/h3-5,8-11H,6-7H2,1-2H3,(H2,22,23,30)(H2,24,25,26,27,28)/t11-/m0/s1
InChIKeyYGEPEWLTVNBCRA-NSHDSACASA-N
MW440.90 g/mol
LogP3.04
Rot. Bonds7

About 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea

1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea (PubChem CID 69097697) has the molecular formula C20H21ClN8O2 and a molecular weight of 440.90 g/mol. Its IUPAC name is 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea
PubChem CID69097697
Molecular FormulaC20H21ClN8O2
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC Name1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea
SMILESCNC(=O)NCCOc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C20H21ClN8O2/c1-11(28-18-16-17(25-9-24-16)26-10-27-18)14-8-12-4-3-5-13(21)15(12)19(29-14)31-7-6-23-20(30)22-2/h3-5,8-11H,6-7H2,1-2H3,(H2,22,23,30)(H2,24,25,26,27,28)/t11-/m0/s1
InChIKeyYGEPEWLTVNBCRA-NSHDSACASA-N
XLogP3.04
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea?
The IUPAC name of 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea (CID 69097697) is 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea?
The canonical SMILES for 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea is CNC(=O)NCCOc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.
What is the InChIKey of 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea?
The InChIKey is YGEPEWLTVNBCRA-NSHDSACASA-N. The full InChI is InChI=1S/C20H21ClN8O2/c1-11(28-18-16-17(25-9-24-16)26-10-27-18)14-8-12-4-3-5-13(21)15(12)19(29-14)31-7-6-23-20(30)22-2/h3-5,8-11H,6-7H2,1-2H3,(H2,22,23,30)(H2,24,25,26,27,28)/t11-/m0/s1.
What are the key properties of 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea?
1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea has a molecular weight of 440.90 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea is sourced from PubChem (CID 69097697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).