(2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine

C23H26ClFN6OS — CID 172620832

IUPAC(2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine
SMILESCCNc1nc(-c2cccc(NSC)c2F)c2c(N)nccn12.Cc1ccc(Cl)c(CO)c1
InChIInChI=1S/C15H17FN6S.C8H9ClO/c1-3-18-15-20-12(13-14(17)19-7-8-22(13)15)9-5-4-6-10(11(9)16)21-23-2;1-6-2-3-8(9)7(4-6)5-10/h4-8,21H,3H2,1-2H3,(H2,17,19)(H,18,20);2-4,10H,5H2,1H3
InChIKeyZWDFLHXVALHCED-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.38
Rot. Bonds6

About (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine

(2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine (PubChem CID 172620832) has the molecular formula C23H26ClFN6OS and a molecular weight of 489.02 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine
PubChem CID172620832
Molecular FormulaC23H26ClFN6OS
Molecular Weight489.02 g/mol
Exact Mass488.16
IUPAC Name(2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine
SMILESCCNc1nc(-c2cccc(NSC)c2F)c2c(N)nccn12.Cc1ccc(Cl)c(CO)c1
InChIInChI=1S/C15H17FN6S.C8H9ClO/c1-3-18-15-20-12(13-14(17)19-7-8-22(13)15)9-5-4-6-10(11(9)16)21-23-2;1-6-2-3-8(9)7(4-6)5-10/h4-8,21H,3H2,1-2H3,(H2,17,19)(H,18,20);2-4,10H,5H2,1H3
InChIKeyZWDFLHXVALHCED-UHFFFAOYSA-N
XLogP5.38
TPSA100.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine?
The IUPAC name of (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine (CID 172620832) is (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine.
What is the SMILES notation for (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine?
The canonical SMILES for (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine is CCNc1nc(-c2cccc(NSC)c2F)c2c(N)nccn12.Cc1ccc(Cl)c(CO)c1.
What is the InChIKey of (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine?
The InChIKey is ZWDFLHXVALHCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6S.C8H9ClO/c1-3-18-15-20-12(13-14(17)19-7-8-22(13)15)9-5-4-6-10(11(9)16)21-23-2;1-6-2-3-8(9)7(4-6)5-10/h4-8,21H,3H2,1-2H3,(H2,17,19)(H,18,20);2-4,10H,5H2,1H3.
What are the key properties of (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine?
(2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine has a molecular weight of 489.02 g/mol, XLogP of 5.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)methanol;3-N-ethyl-1-[2-fluoro-3-(methylsulfanylamino)phenyl]imidazo[1,5-a]pyrazine-3,8-diamine is sourced from PubChem (CID 172620832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).