1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine

C23H21N5OS2 — CID 151210535

IUPAC1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3ccc(S(C)=O)cc3)nccc2c1N1CN=C(N)c2sccc21
InChIInChI=1S/C23H21N5OS2/c1-14-3-8-18-17(20(14)28-13-26-22(24)21-19(28)10-12-30-21)9-11-25-23(18)27-15-4-6-16(7-5-15)31(2)29/h3-12H,13H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyNKEBPXPTWGRBOW-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.90
Rot. Bonds4

About 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine

1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine (PubChem CID 151210535) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine
PubChem CID151210535
Molecular FormulaC23H21N5OS2
Molecular Weight447.59 g/mol
Exact Mass447.12
IUPAC Name1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3ccc(S(C)=O)cc3)nccc2c1N1CN=C(N)c2sccc21
InChIInChI=1S/C23H21N5OS2/c1-14-3-8-18-17(20(14)28-13-26-22(24)21-19(28)10-12-30-21)9-11-25-23(18)27-15-4-6-16(7-5-15)31(2)29/h3-12H,13H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyNKEBPXPTWGRBOW-UHFFFAOYSA-N
XLogP4.90
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine (CID 151210535) is 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine is Cc1ccc2c(Nc3ccc(S(C)=O)cc3)nccc2c1N1CN=C(N)c2sccc21.
What is the InChIKey of 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is NKEBPXPTWGRBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-14-3-8-18-17(20(14)28-13-26-22(24)21-19(28)10-12-30-21)9-11-25-23(18)27-15-4-6-16(7-5-15)31(2)29/h3-12H,13H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine?
1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 447.59 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-1-(4-methylsulfinylanilino)isoquinolin-5-yl]-2H-thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 151210535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).