4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine

C21H17N7S — CID 19144764

IUPAC4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
SMILESCc1ccc2nc(Nc3ncnc(Nc4cccc5cccnc45)c3N)sc2c1
InChIInChI=1S/C21H17N7S/c1-12-7-8-14-16(10-12)29-21(27-14)28-20-17(22)19(24-11-25-20)26-15-6-2-4-13-5-3-9-23-18(13)15/h2-11H,22H2,1H3,(H2,24,25,26,27,28)
InChIKeyCDHNRAITRGZBSD-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.01
Rot. Bonds4

About 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine

4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine (PubChem CID 19144764) has the molecular formula C21H17N7S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
PubChem CID19144764
Molecular FormulaC21H17N7S
Molecular Weight399.48 g/mol
Exact Mass399.13
IUPAC Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
SMILESCc1ccc2nc(Nc3ncnc(Nc4cccc5cccnc45)c3N)sc2c1
InChIInChI=1S/C21H17N7S/c1-12-7-8-14-16(10-12)29-21(27-14)28-20-17(22)19(24-11-25-20)26-15-6-2-4-13-5-3-9-23-18(13)15/h2-11H,22H2,1H3,(H2,24,25,26,27,28)
InChIKeyCDHNRAITRGZBSD-UHFFFAOYSA-N
XLogP5.01
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine with MolForge

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Related Compounds

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144759
4-N-(2,5-dimethylphenyl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 22547024
2-N-quinolin-8-yl-1,3-benzothiazole-2,6-diamine
CID 63230957
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144485
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
4-N-benzyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19150124
6-chloro-N-quinolin-8-yl-1,3-benzothiazol-2-amine
CID 79525571
4-N-(3-methyl-2-pyridinyl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144579
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19150126

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine (CID 19144764) is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine is Cc1ccc2nc(Nc3ncnc(Nc4cccc5cccnc45)c3N)sc2c1.
What is the InChIKey of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
The InChIKey is CDHNRAITRGZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7S/c1-12-7-8-14-16(10-12)29-21(27-14)28-20-17(22)19(24-11-25-20)26-15-6-2-4-13-5-3-9-23-18(13)15/h2-11H,22H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine?
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine has a molecular weight of 399.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19144764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).