Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate

C₂₄H₂₆Cl₂F₃N₅O₃ — CID 178053991

About Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate

Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate (PubChem CID 178053991) has the molecular formula C₂₄H₂₆Cl₂F₃N₅O₃ and a molecular weight of 560.40 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate
• PubChem CID: 178053991
• Molecular Formula: C₂₄H₂₆Cl₂F₃N₅O₃
• Molecular Weight: 560.40 g/mol
• Exact Mass: 559.14
• IUPAC Name: tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate
• SMILES: CC(COc1c([C@@H](C)Nc2nc(Cl)nc3cnc(Cl)cc23)cccc1C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H26Cl2F3N5O3/c1-12(31-22(35)37-23(3,4)5)11-36-19-14(7-6-8-16(19)24(27,28)29)13(2)32-20-15-9-18(25)30-10-17(15)33-21(26)34-20/h6-10,12-13H,11H2,1-5H3,(H,31,35)(H,32,33,34)/t12?,13-/m1/s1
• InChIKey: NMCPGWMKHOGNOK-ZGTCLIOFSA-N
• XLogP: 6.82
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate (CID 178053991) is tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate is CC(COc1c([C@@H](C)Nc2nc(Cl)nc3cnc(Cl)cc23)cccc1C(F)(F)F)NC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?

The InChIKey is NMCPGWMKHOGNOK-ZGTCLIOFSA-N. The full InChI is InChI=1S/C24H26Cl2F3N5O3/c1-12(31-22(35)37-23(3,4)5)11-36-19-14(7-6-8-16(19)24(27,28)29)13(2)32-20-15-9-18(25)30-10-17(15)33-21(26)34-20/h6-10,12-13H,11H2,1-5H3,(H,31,35)(H,32,33,34)/t12?,13-/m1/s1.

What are the key properties of Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?

Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate has a molecular weight of 560.40 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 178053991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178053991 — identifiers, structure, computed properties (public domain)

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