tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine

C62H92FN11O10S — CID 145386516

About tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine

tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine (PubChem CID 145386516) has the molecular formula C62H92FN11O10S and a molecular weight of 1202.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine
• PubChem CID: 145386516
• Molecular Formula: C62H92FN11O10S
• Molecular Weight: 1202.55 g/mol
• Exact Mass: 1201.67
• IUPAC Name: tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine
• SMILES: CC1CN(C)CCN1C.CC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)CCN1C(=O)OC(C)(C)C.Cc1[nH]nc(Nc2ncnc3cc(OCCOCCOCCOCCOCC=O)c(S(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C28H37FN4O3.C27H39N5O7S.C7H16N2/c1-19-16-31(11-12-32(19)26(35)36-27(2,3)4)17-24(34)33-18-28(5,6)25-23(33)14-21(15-30-25)13-20-7-9-22(29)10-8-20;1-19-20(2)31-32-25(19)30-26-21-16-24(40(34)27(3,4)5)23(17-22(21)28-18-29-26)39-15-14-38-13-12-37-11-10-36-9-8-35-7-6-33;1-7-6-8(2)4-5-9(7)3/h7-10,14-15,19H,11-13,16-18H2,1-6H3;6,16-18H,7-15H2,1-5H3,(H2,28,29,30,31,32);7H,4-6H2,1-3H3
• InChIKey: YSPQRQXRDWBGOA-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 219.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.55
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine?

The IUPAC name of tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine (CID 145386516) is tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine.

What is the SMILES notation for tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine?

The canonical SMILES for tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine is CC1CN(C)CCN1C.CC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)CCN1C(=O)OC(C)(C)C.Cc1[nH]nc(Nc2ncnc3cc(OCCOCCOCCOCCOCC=O)c(S(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine?

The InChIKey is YSPQRQXRDWBGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3.C27H39N5O7S.C7H16N2/c1-19-16-31(11-12-32(19)26(35)36-27(2,3)4)17-24(34)33-18-28(5,6)25-23(33)14-21(15-30-25)13-20-7-9-22(29)10-8-20;1-19-20(2)31-32-25(19)30-26-21-16-24(40(34)27(3,4)5)23(17-22(21)28-18-29-26)39-15-14-38-13-12-37-11-10-36-9-8-35-7-6-33;1-7-6-8(2)4-5-9(7)3/h7-10,14-15,19H,11-13,16-18H2,1-6H3;6,16-18H,7-15H2,1-5H3,(H2,28,29,30,31,32);7H,4-6H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine?

tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine has a molecular weight of 1202.55 g/mol, XLogP of 7.89, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate;2-[2-[2-[2-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetaldehyde;1,2,4-trimethylpiperazine is sourced from PubChem (CID 145386516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).