cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C27H30N6OS — CID 87071203

About cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 87071203) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 87071203
• Molecular Formula: C27H30N6OS
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.22
• IUPAC Name: cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)sc2c1
• InChI: InChI=1S/C27H30N6OS/c1-2-17-12-13-22-23(15-17)35-27(31-22)33-24-16-19(14-18-8-4-3-5-9-18)29-26(32-24)30-21-11-7-6-10-20(21)25(28)34/h3-5,8-9,12-13,15-16,20-21H,2,6-7,10-11,14H2,1H3,(H2,28,34)(H2,29,30,31,32,33)/t20-,21+/m0/s1
• InChIKey: WLJOHLSFBRCEML-LEWJYISDSA-N
• XLogP: 5.44
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 87071203) is cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)sc2c1.

What is the InChIKey of cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is WLJOHLSFBRCEML-LEWJYISDSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-2-17-12-13-22-23(15-17)35-27(31-22)33-24-16-19(14-18-8-4-3-5-9-18)29-26(32-24)30-21-11-7-6-10-20(21)25(28)34/h3-5,8-9,12-13,15-16,20-21H,2,6-7,10-11,14H2,1H3,(H2,28,34)(H2,29,30,31,32,33)/t20-,21+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 486.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 87071203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).