N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine

C23H28N8S — CID 89035396

IUPACN-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine
SMILESC=C(Nc1nccs1)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1
InChIInChI=1S/C23H28N8S/c1-16(26-23-25-6-12-32-23)31-7-5-17-3-4-18(13-19(17)15-31)20-14-21(28-22(24)27-20)30-10-8-29(2)9-11-30/h3-4,6,12-14H,1,5,7-11,15H2,2H3,(H,25,26)(H2,24,27,28)
InChIKeyAHOISDRNOZUGNU-UHFFFAOYSA-N
MW448.60 g/mol
LogP2.88
Rot. Bonds5

About N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine

N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine (PubChem CID 89035396) has the molecular formula C23H28N8S and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine
PubChem CID89035396
Molecular FormulaC23H28N8S
Molecular Weight448.60 g/mol
Exact Mass448.22
IUPAC NameN-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine
SMILESC=C(Nc1nccs1)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1
InChIInChI=1S/C23H28N8S/c1-16(26-23-25-6-12-32-23)31-7-5-17-3-4-18(13-19(17)15-31)20-14-21(28-22(24)27-20)30-10-8-29(2)9-11-30/h3-4,6,12-14H,1,5,7-11,15H2,2H3,(H,25,26)(H2,24,27,28)
InChIKeyAHOISDRNOZUGNU-UHFFFAOYSA-N
XLogP2.88
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine (CID 89035396) is N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine is C=C(Nc1nccs1)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1.
What is the InChIKey of N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine?
The InChIKey is AHOISDRNOZUGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8S/c1-16(26-23-25-6-12-32-23)31-7-5-17-3-4-18(13-19(17)15-31)20-14-21(28-22(24)27-20)30-10-8-29(2)9-11-30/h3-4,6,12-14H,1,5,7-11,15H2,2H3,(H,25,26)(H2,24,27,28).
What are the key properties of N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine?
N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine has a molecular weight of 448.60 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 89035396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).