[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

C22H21N7O2S — CID 171347880

IUPAC[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCOc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2scnc2c1
InChIInChI=1S/C22H21N7O2S/c1-31-17-12-25-22(28-20(17)14-2-4-18-16(10-14)26-13-32-18)27-19-5-3-15(11-24-19)21(30)29-8-6-23-7-9-29/h2-5,10-13,23H,6-9H2,1H3,(H,24,25,27,28)
InChIKeyWTRWEXOEEMJOOD-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.95
Rot. Bonds5

About [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 171347880) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID171347880
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCOc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2scnc2c1
InChIInChI=1S/C22H21N7O2S/c1-31-17-12-25-22(28-20(17)14-2-4-18-16(10-14)26-13-32-18)27-19-5-3-15(11-24-19)21(30)29-8-6-23-7-9-29/h2-5,10-13,23H,6-9H2,1H3,(H,24,25,27,28)
InChIKeyWTRWEXOEEMJOOD-UHFFFAOYSA-N
XLogP2.95
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride
CID 169073889
4-(1,3-benzothiazol-6-yl)-5-methoxy-N-pyridin-2-ylpyrimidin-2-amine
CID 175570155
[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166628791
[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 118859999
2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851215
azepan-1-yl-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]methanone
CID 109162064
[2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone
CID 167743101
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
1,3-benzothiazol-5-yl-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163317714
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 145006855
[6-(3,4-dimethoxyanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152644
(4-ethylpiperazin-1-yl)-[6-(2-methoxy-5-methylanilino)-3-pyridinyl]methanone
CID 109154845

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 171347880) is [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is COc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2scnc2c1.
What is the InChIKey of [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is WTRWEXOEEMJOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2S/c1-31-17-12-25-22(28-20(17)14-2-4-18-16(10-14)26-13-32-18)27-19-5-3-15(11-24-19)21(30)29-8-6-23-7-9-29/h2-5,10-13,23H,6-9H2,1H3,(H,24,25,27,28).
What are the key properties of [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 447.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 171347880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).