4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride

C40H51Cl3N8O2S2 — CID 157124702

IUPAC4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.Clc1ncnc2sc3ccccc3c12.NC1CCC(N2CCOCC2)CC1.c1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C20H24N4OS.C10H5ClN2S.C10H20N2O.2ClH/c1-2-4-17-16(3-1)18-19(21-13-22-20(18)26-17)23-14-5-7-15(8-6-14)24-9-11-25-12-10-24;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h1-4,13-15H,5-12H2,(H,21,22,23);1-5H;9-10H,1-8,11H2;2*1H
InChIKeyQKELETXRXNLIEL-UHFFFAOYSA-N
MW846.39 g/mol
LogP8.83
Rot. Bonds4

About 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride

4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 157124702) has the molecular formula C40H51Cl3N8O2S2 and a molecular weight of 846.39 g/mol. Its IUPAC name is 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride
PubChem CID157124702
Molecular FormulaC40H51Cl3N8O2S2
Molecular Weight846.39 g/mol
Exact Mass844.26
IUPAC Name4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.Clc1ncnc2sc3ccccc3c12.NC1CCC(N2CCOCC2)CC1.c1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C20H24N4OS.C10H5ClN2S.C10H20N2O.2ClH/c1-2-4-17-16(3-1)18-19(21-13-22-20(18)26-17)23-14-5-7-15(8-6-14)24-9-11-25-12-10-24;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h1-4,13-15H,5-12H2,(H,21,22,23);1-5H;9-10H,1-8,11H2;2*1H
InChIKeyQKELETXRXNLIEL-UHFFFAOYSA-N
XLogP8.83
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.39
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride (CID 157124702) is 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride is Cl.Cl.Clc1ncnc2sc3ccccc3c12.NC1CCC(N2CCOCC2)CC1.c1ccc2c(c1)sc1ncnc(NC3CCC(N4CCOCC4)CC3)c12.
What is the InChIKey of 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is QKELETXRXNLIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.C10H5ClN2S.C10H20N2O.2ClH/c1-2-4-17-16(3-1)18-19(21-13-22-20(18)26-17)23-14-5-7-15(8-6-14)24-9-11-25-12-10-24;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h1-4,13-15H,5-12H2,(H,21,22,23);1-5H;9-10H,1-8,11H2;2*1H.
What are the key properties of 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 846.39 g/mol, XLogP of 8.83, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 157124702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).