4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

C103H142N22O4S6 — CID 157123865

About 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 157123865) has the molecular formula C103H142N22O4S6 and a molecular weight of 1944.82 g/mol. Its IUPAC name is 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
• PubChem CID: 157123865
• Molecular Formula: C103H142N22O4S6
• Molecular Weight: 1944.82 g/mol
• Exact Mass: 1942.99
• IUPAC Name: 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
• SMILES: CC1(C)CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.CC1(C)CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.C[C@@H]1CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.C[C@@H]1CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.C[C@@H]1CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.Cc1sc2ncnc(NC3CCC(N(C)C)CC3)c2c1C
• InChI: InChI=1S/C18H24N4OS.C18H25N3OS.C17H22N4OS.C17H24N4S.C17H23N3OS.C16H24N4S/c1-18(2)6-3-13-12(9-18)14-16(20-10-21-17(14)24-13)22-7-4-11(5-8-22)15(19)23;1-18(2)8-7-14-13(9-18)15-16(19-10-20-17(15)23-14)21-11-3-5-12(22)6-4-11;1-10-2-3-13-12(8-10)14-16(19-9-20-17(14)23-13)21-6-4-11(5-7-21)15(18)22;1-10-2-7-14-13(8-10)15-16(19-9-20-17(15)22-14)21-12-5-3-11(18)4-6-12;1-10-2-7-14-13(8-10)15-16(18-9-19-17(15)22-14)20-11-3-5-12(21)6-4-11;1-10-11(2)21-16-14(10)15(17-9-18-16)19-12-5-7-13(8-6-12)20(3)4/h10-11H,3-9H2,1-2H3,(H2,19,23);10-12,22H,3-9H2,1-2H3,(H,19,20,21);9-11H,2-8H2,1H3,(H2,18,22);9-12H,2-8,18H2,1H3,(H,19,20,21);9-12,21H,2-8H2,1H3,(H,18,19,20);9,12-13H,5-8H2,1-4H3,(H,17,18,19)/t;;10-;2*10-,11?,12?;/m..111./s1
• InChIKey: AIHDSUPCKDSDHD-LUXIBLBQSA-N
• XLogP: 19.97
• TPSA: 365.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.82
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?

The IUPAC name of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 157123865) is 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is CC1(C)CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.CC1(C)CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.C[C@@H]1CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.C[C@@H]1CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.C[C@@H]1CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.Cc1sc2ncnc(NC3CCC(N(C)C)CC3)c2c1C.

What is the InChIKey of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?

The InChIKey is AIHDSUPCKDSDHD-LUXIBLBQSA-N. The full InChI is InChI=1S/C18H24N4OS.C18H25N3OS.C17H22N4OS.C17H24N4S.C17H23N3OS.C16H24N4S/c1-18(2)6-3-13-12(9-18)14-16(20-10-21-17(14)24-13)22-7-4-11(5-8-22)15(19)23;1-18(2)8-7-14-13(9-18)15-16(19-10-20-17(15)23-14)21-11-3-5-12(22)6-4-11;1-10-2-3-13-12(8-10)14-16(19-9-20-17(14)23-13)21-6-4-11(5-7-21)15(18)22;1-10-2-7-14-13(8-10)15-16(19-9-20-17(15)22-14)21-12-5-3-11(18)4-6-12;1-10-2-7-14-13(8-10)15-16(18-9-19-17(15)22-14)20-11-3-5-12(21)6-4-11;1-10-11(2)21-16-14(10)15(17-9-18-16)19-12-5-7-13(8-6-12)20(3)4/h10-11H,3-9H2,1-2H3,(H2,19,23);10-12,22H,3-9H2,1-2H3,(H,19,20,21);9-11H,2-8H2,1H3,(H2,18,22);9-12H,2-8,18H2,1H3,(H,19,20,21);9-12,21H,2-8H2,1H3,(H,18,19,20);9,12-13H,5-8H2,1-4H3,(H,17,18,19)/t;;10-;2*10-,11?,12?;/m..111./s1.

What are the key properties of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?

4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 1944.82 g/mol, XLogP of 19.97, 13 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 157123865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).