4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride

C19H21ClN6S — CID 2971877

IUPAC4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride
SMILESCc1cc2c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)ncnc2s1.Cl
InChIInChI=1S/C19H20N6S.ClH/c1-13-10-14-18(20-12-21-19(14)26-13)25-8-6-24(7-9-25)11-17-22-15-4-2-3-5-16(15)23-17;/h2-5,10,12H,6-9,11H2,1H3,(H,22,23);1H
InChIKeyJBTDKFIGDZNMSD-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.62
Rot. Bonds3

About 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride

4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride (PubChem CID 2971877) has the molecular formula C19H21ClN6S and a molecular weight of 400.94 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride
PubChem CID2971877
Molecular FormulaC19H21ClN6S
Molecular Weight400.94 g/mol
Exact Mass400.12
IUPAC Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride
SMILESCc1cc2c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)ncnc2s1.Cl
InChIInChI=1S/C19H20N6S.ClH/c1-13-10-14-18(20-12-21-19(14)26-13)25-8-6-24(7-9-25)11-17-22-15-4-2-3-5-16(15)23-17;/h2-5,10,12H,6-9,11H2,1H3,(H,22,23);1H
InChIKeyJBTDKFIGDZNMSD-UHFFFAOYSA-N
XLogP3.62
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride with MolForge

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Related Compounds

(3r)-1-[5-Chloro-6-Ethyl-2-(Pyrido[2,3-B]pyrazin-7-Ylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]pyrrolidin-3-Amine
CID 70699434
6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
Ikk-IN-3
CID 10215156
2-[3-(Cyclohexylmethyl)-5-Phenyl-Imidazol-4-Yl]-[1,3]thiazolo[4,5-E]pyrimidin-7-Amine
CID 10362983
N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
N-ethyl-4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083906
4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44546167
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720126

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride (CID 2971877) is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride is Cc1cc2c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)ncnc2s1.Cl.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride?
The InChIKey is JBTDKFIGDZNMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S.ClH/c1-13-10-14-18(20-12-21-19(14)26-13)25-8-6-24(7-9-25)11-17-22-15-4-2-3-5-16(15)23-17;/h2-5,10,12H,6-9,11H2,1H3,(H,22,23);1H.
What are the key properties of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride?
4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride has a molecular weight of 400.94 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 2971877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).