tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene

C46H57Cl3N24O6S2 — CID 157361844

About tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene

tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene (PubChem CID 157361844) has the molecular formula C46H57Cl3N24O6S2 and a molecular weight of 1212.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene
• PubChem CID: 157361844
• Molecular Formula: C46H57Cl3N24O6S2
• Molecular Weight: 1212.62 g/mol
• Exact Mass: 1210.34
• IUPAC Name: tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene
• SMILES: COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc2cccc(Cl)c2s1.O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cccc(Cl)c2s1.[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
• InChI: InChI=1S/C26H33ClN6O4S.C20H23ClN6O2S.ClHN12/c1-26(2,3)37-25(34)33-10-6-7-16(15-33)28-21-19(23-29-18-9-5-8-17(27)20(18)38-23)22(35-4)31-24(30-21)32-11-13-36-14-12-32;21-13-4-1-5-14-16(13)30-19(24-14)15-17(23-12-3-2-6-22-11-12)25-20(26-18(15)28)27-7-9-29-10-8-27;1-3-5-7-9-11-13-12-10-8-6-4-2/h5,8-9,16H,6-7,10-15H2,1-4H3,(H,28,30,31);1,4-5,12,22H,2-3,6-11H2,(H2,23,25,26,28);2H/b;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+/t16-;12-;/m11./s1
• InChIKey: BISQURAJNYBUJM-YLYRFBCISA-N
• XLogP: 10.77
• TPSA: 356.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.62
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene?

The IUPAC name of tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene (CID 157361844) is tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene.

What is the SMILES notation for tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene?

The canonical SMILES for tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene is COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc2cccc(Cl)c2s1.O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cccc(Cl)c2s1.[H]/N=N/N=N/N=N/N=N/N=N/N=NCl.

What is the InChIKey of tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene?

The InChIKey is BISQURAJNYBUJM-YLYRFBCISA-N. The full InChI is InChI=1S/C26H33ClN6O4S.C20H23ClN6O2S.ClHN12/c1-26(2,3)37-25(34)33-10-6-7-16(15-33)28-21-19(23-29-18-9-5-8-17(27)20(18)38-23)22(35-4)31-24(30-21)32-11-13-36-14-12-32;21-13-4-1-5-14-16(13)30-19(24-14)15-17(23-12-3-2-6-22-11-12)25-20(26-18(15)28)27-7-9-29-10-8-27;1-3-5-7-9-11-13-12-10-8-6-4-2/h5,8-9,16H,6-7,10-15H2,1-4H3,(H,28,30,31);1,4-5,12,22H,2-3,6-11H2,(H2,23,25,26,28);2H/b;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+/t16-;12-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene?

tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene has a molecular weight of 1212.62 g/mol, XLogP of 10.77, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-(7-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene is sourced from PubChem (CID 157361844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).