tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde

C48H58Cl3F3N24O7S2 — CID 162227954

About tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde

tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde (PubChem CID 162227954) has the molecular formula C48H58Cl3F3N24O7S2 and a molecular weight of 1310.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162227954
• Molecular Formula: C48H58Cl3F3N24O7S2
• Molecular Weight: 1310.64 g/mol
• Exact Mass: 1308.34
• IUPAC Name: tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde
• SMILES: COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc2cc(Cl)ccc2s1.O=CC(F)(F)F.O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cc(Cl)ccc2s1.[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
• InChI: InChI=1S/C26H33ClN6O4S.C20H23ClN6O2S.C2HF3O.ClHN12/c1-26(2,3)37-25(34)33-9-5-6-17(15-33)28-21-20(23-29-18-14-16(27)7-8-19(18)38-23)22(35-4)31-24(30-21)32-10-12-36-13-11-32;21-12-3-4-15-14(10-12)24-19(30-15)16-17(23-13-2-1-5-22-11-13)25-20(26-18(16)28)27-6-8-29-9-7-27;3-2(4,5)1-6;1-3-5-7-9-11-13-12-10-8-6-4-2/h7-8,14,17H,5-6,9-13,15H2,1-4H3,(H,28,30,31);3-4,10,13,22H,1-2,5-9,11H2,(H2,23,25,26,28);1H;2H/b;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+/t17-;13-;;/m11../s1
• InChIKey: ZUZWXNXJZJLVSI-ABZFNOGBSA-N
• XLogP: 11.52
• TPSA: 373.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.64
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde (CID 162227954) is tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde is COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc2cc(Cl)ccc2s1.O=CC(F)(F)F.O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cc(Cl)ccc2s1.[H]/N=N/N=N/N=N/N=N/N=N/N=NCl.

What is the InChIKey of tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde?

The InChIKey is ZUZWXNXJZJLVSI-ABZFNOGBSA-N. The full InChI is InChI=1S/C26H33ClN6O4S.C20H23ClN6O2S.C2HF3O.ClHN12/c1-26(2,3)37-25(34)33-9-5-6-17(15-33)28-21-20(23-29-18-14-16(27)7-8-19(18)38-23)22(35-4)31-24(30-21)32-10-12-36-13-11-32;21-12-3-4-15-14(10-12)24-19(30-15)16-17(23-13-2-1-5-22-11-13)25-20(26-18(16)28)27-6-8-29-9-7-27;3-2(4,5)1-6;1-3-5-7-9-11-13-12-10-8-6-4-2/h7-8,14,17H,5-6,9-13,15H2,1-4H3,(H,28,30,31);3-4,10,13,22H,1-2,5-9,11H2,(H2,23,25,26,28);1H;2H/b;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+/t17-;13-;;/m11../s1.

What are the key properties of tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde?

tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde has a molecular weight of 1310.64 g/mol, XLogP of 11.52, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-(5-chloro-1,3-benzothiazol-2-yl)-6-methoxy-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate;5-(5-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;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162227954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).