tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate

C32H41F2N7O4 — CID 59631461

About tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 59631461) has the molecular formula C32H41F2N7O4 and a molecular weight of 625.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate
• PubChem CID: 59631461
• Molecular Formula: C32H41F2N7O4
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.32
• IUPAC Name: tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate
• SMILES: Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
• InChI: InChI=1S/C32H41F2N7O4/c1-21-28(36-26-19-23(38-9-13-43-14-10-38)20-35-30(26)40-11-15-44-16-12-40)27-24(34)17-22(33)18-25(27)37-29(21)39-5-7-41(8-6-39)31(42)45-32(2,3)4/h17-20H,5-16H2,1-4H3,(H,36,37)
• InChIKey: DVNUHPFYWSULDR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 95.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate (CID 59631461) is tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.

What is the InChIKey of tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?

The InChIKey is DVNUHPFYWSULDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N7O4/c1-21-28(36-26-19-23(38-9-13-43-14-10-38)20-35-30(26)40-11-15-44-16-12-40)27-24(34)17-22(33)18-25(27)37-29(21)39-5-7-41(8-6-39)31(42)45-32(2,3)4/h17-20H,5-16H2,1-4H3,(H,36,37).

What are the key properties of tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 625.72 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59631461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).