6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride

C25H28ClN7O2S2 — CID 173169680

IUPAC6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCc1cc(Nc2ncc(C=Cc3ccc4nc(N)sc4c3)cn2)ccc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C25H27N7O2S2.ClH/c1-17-13-20(6-8-23(17)36(33,34)32-11-2-9-27-10-12-32)30-25-28-15-19(16-29-25)4-3-18-5-7-21-22(14-18)35-24(26)31-21;/h3-8,13-16,27H,2,9-12H2,1H3,(H2,26,31)(H,28,29,30);1H
InChIKeyBUZUFXPKUGSFQO-UHFFFAOYSA-N
MW558.13 g/mol
LogP4.30
Rot. Bonds6

About 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride

6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 173169680) has the molecular formula C25H28ClN7O2S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID173169680
Molecular FormulaC25H28ClN7O2S2
Molecular Weight558.13 g/mol
Exact Mass557.14
IUPAC Name6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCc1cc(Nc2ncc(C=Cc3ccc4nc(N)sc4c3)cn2)ccc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C25H27N7O2S2.ClH/c1-17-13-20(6-8-23(17)36(33,34)32-11-2-9-27-10-12-32)30-25-28-15-19(16-29-25)4-3-18-5-7-21-22(14-18)35-24(26)31-21;/h3-8,13-16,27H,2,9-12H2,1H3,(H2,26,31)(H,28,29,30);1H
InChIKeyBUZUFXPKUGSFQO-UHFFFAOYSA-N
XLogP4.30
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.13
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride (CID 173169680) is 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride is Cc1cc(Nc2ncc(C=Cc3ccc4nc(N)sc4c3)cn2)ccc1S(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is BUZUFXPKUGSFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S2.ClH/c1-17-13-20(6-8-23(17)36(33,34)32-11-2-9-27-10-12-32)30-25-28-15-19(16-29-25)4-3-18-5-7-21-22(14-18)35-24(26)31-21;/h3-8,13-16,27H,2,9-12H2,1H3,(H2,26,31)(H,28,29,30);1H.
What are the key properties of 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride?
6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 558.13 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 173169680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).