2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one

C22H26N6O2S — CID 164903255

IUPAC2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one
SMILESCc1nc2cc(C)c(Nc3ncc4c(n3)N(CC3CCOCC3)CC(=O)N4C)cc2s1
InChIInChI=1S/C22H26N6O2S/c1-13-8-17-19(31-14(2)24-17)9-16(13)25-22-23-10-18-21(26-22)28(12-20(29)27(18)3)11-15-4-6-30-7-5-15/h8-10,15H,4-7,11-12H2,1-3H3,(H,23,25,26)
InChIKeyMLJKPCXSFVPAOB-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.66
Rot. Bonds4

About 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one

2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one (PubChem CID 164903255) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one
PubChem CID164903255
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one
SMILESCc1nc2cc(C)c(Nc3ncc4c(n3)N(CC3CCOCC3)CC(=O)N4C)cc2s1
InChIInChI=1S/C22H26N6O2S/c1-13-8-17-19(31-14(2)24-17)9-16(13)25-22-23-10-18-21(26-22)28(12-20(29)27(18)3)11-15-4-6-30-7-5-15/h8-10,15H,4-7,11-12H2,1-3H3,(H,23,25,26)
InChIKeyMLJKPCXSFVPAOB-UHFFFAOYSA-N
XLogP3.66
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one with MolForge

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Related Compounds

5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
CID 164903225
CID 176919052
CID 176919052
6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163220074
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841
8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one
CID 177194160
2-ethyl-5,9-dimethyl-13-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167551121
2,5,9-trimethyl-13-[2-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167562852
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
13-[2-methoxy-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721825
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58154129
8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
CID 177194134
7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
CID 164903224

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one?
The IUPAC name of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one (CID 164903255) is 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one?
The canonical SMILES for 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one is Cc1nc2cc(C)c(Nc3ncc4c(n3)N(CC3CCOCC3)CC(=O)N4C)cc2s1.
What is the InChIKey of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one?
The InChIKey is MLJKPCXSFVPAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-13-8-17-19(31-14(2)24-17)9-16(13)25-22-23-10-18-21(26-22)28(12-20(29)27(18)3)11-15-4-6-30-7-5-15/h8-10,15H,4-7,11-12H2,1-3H3,(H,23,25,26).
What are the key properties of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one?
2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one has a molecular weight of 438.56 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one is sourced from PubChem (CID 164903255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).