4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

C22H26N6OS — CID 19143485

IUPAC4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc2nc(Nc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3N)sc2c1
InChIInChI=1S/C22H26N6OS/c1-29-15-2-3-16-17(7-15)30-21(26-16)27-19-18(23)20(25-11-24-19)28-22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14H,4-6,8-10,23H2,1H3,(H2,24,25,26,27,28)
InChIKeySUYWYCZXCDIDOE-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.80
Rot. Bonds5

About 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (PubChem CID 19143485) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
PubChem CID19143485
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc2nc(Nc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3N)sc2c1
InChIInChI=1S/C22H26N6OS/c1-29-15-2-3-16-17(7-15)30-21(26-16)27-19-18(23)20(25-11-24-19)28-22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14H,4-6,8-10,23H2,1H3,(H2,24,25,26,27,28)
InChIKeySUYWYCZXCDIDOE-UHFFFAOYSA-N
XLogP4.80
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

6-chloro-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 23477564
6-N-(2,5-dimethoxyphenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19142735
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541931
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-prop-2-enylpyrimidine-4,5,6-triamine
CID 19136044
6-imidazol-1-yl-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150870
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150825
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
CID 114561888
6-(2,3-dihydroindol-1-yl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 22543272
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139138
4-N-(1-adamantyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19143468

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (CID 19143485) is 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is COc1ccc2nc(Nc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3N)sc2c1.
What is the InChIKey of 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
The InChIKey is SUYWYCZXCDIDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-29-15-2-3-16-17(7-15)30-21(26-16)27-19-18(23)20(25-11-24-19)28-22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14H,4-6,8-10,23H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine?
4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine has a molecular weight of 422.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).