6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine

C24H23N7S — CID 171090245

IUPAC6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2nc3ccccc3s2)ncn1
InChIInChI=1S/C24H23N7S/c1-14-9-17-16(7-8-26-24(17)25)15(2)18(14)11-27-21-10-22(30-13-29-21)28-12-23-31-19-5-3-4-6-20(19)32-23/h3-10,13H,11-12H2,1-2H3,(H2,25,26)(H2,27,28,29,30)
InChIKeyYGIIEHDBYTZABE-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.06
Rot. Bonds6

About 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine

6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 171090245) has the molecular formula C24H23N7S and a molecular weight of 441.56 g/mol. Its IUPAC name is 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID171090245
Molecular FormulaC24H23N7S
Molecular Weight441.56 g/mol
Exact Mass441.17
IUPAC Name6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2nc3ccccc3s2)ncn1
InChIInChI=1S/C24H23N7S/c1-14-9-17-16(7-8-26-24(17)25)15(2)18(14)11-27-21-10-22(30-13-29-21)28-12-23-31-19-5-3-4-6-20(19)32-23/h3-10,13H,11-12H2,1-2H3,(H2,25,26)(H2,27,28,29,30)
InChIKeyYGIIEHDBYTZABE-UHFFFAOYSA-N
XLogP5.06
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
CID 171090226
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-2-ylmethyl)pyrimidine-4,6-diamine
CID 177306498
1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
CID 171090161
6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine
CID 171090050
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-[(5-cyclopropylpyrazolo[1,5-a]pyridin-2-yl)methyl]pyrimidine-4,6-diamine
CID 171089623
5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
CID 171090396
N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine
CID 114253553
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate
CID 171090590
3-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-5-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridazine-3,5-diamine
CID 171089884
1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyridazin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
CID 177306535
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine (CID 171090245) is 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine is Cc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2nc3ccccc3s2)ncn1.
What is the InChIKey of 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is YGIIEHDBYTZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S/c1-14-9-17-16(7-8-26-24(17)25)15(2)18(14)11-27-21-10-22(30-13-29-21)28-12-23-31-19-5-3-4-6-20(19)32-23/h3-10,13H,11-12H2,1-2H3,(H2,25,26)(H2,27,28,29,30).
What are the key properties of 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine?
6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 441.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 171090245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).