[2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

C57H76FN15O4S — CID 145386457

About [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

[2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (PubChem CID 145386457) has the molecular formula C57H76FN15O4S and a molecular weight of 1086.40 g/mol. Its IUPAC name is [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
• PubChem CID: 145386457
• Molecular Formula: C57H76FN15O4S
• Molecular Weight: 1086.40 g/mol
• Exact Mass: 1085.59
• IUPAC Name: [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
• SMILES: CC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)CCN1.Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(C(=O)N6CCN(C)[C@H](C)C6)cn5)CC4)c(S(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C34H47N11O3S.C23H29FN4O/c1-22-20-45(11-8-42(22)7)32(46)25-18-35-33(36-19-25)44-12-9-43(10-13-44)14-15-48-28-17-27-26(16-29(28)49(47)34(4,5)6)31(38-21-37-27)39-30-23(2)24(3)40-41-30;1-16-13-27(9-8-25-16)14-21(29)28-15-23(2,3)22-20(28)11-18(12-26-22)10-17-4-6-19(24)7-5-17/h16-19,21-22H,8-15,20H2,1-7H3,(H2,37,38,39,40,41);4-7,11-12,16,25H,8-10,13-15H2,1-3H3/t22-,49?;/m1./s1
• InChIKey: WJGASCKEKNGJHY-QFBBDGDNSA-N
• XLogP: 6.12
• TPSA: 197.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.40
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?

The IUPAC name of [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (CID 145386457) is [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?

The canonical SMILES for [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is CC1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)CCN1.Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(C(=O)N6CCN(C)[C@H](C)C6)cn5)CC4)c(S(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?

The InChIKey is WJGASCKEKNGJHY-QFBBDGDNSA-N. The full InChI is InChI=1S/C34H47N11O3S.C23H29FN4O/c1-22-20-45(11-8-42(22)7)32(46)25-18-35-33(36-19-25)44-12-9-43(10-13-44)14-15-48-28-17-27-26(16-29(28)49(47)34(4,5)6)31(38-21-37-27)39-30-23(2)24(3)40-41-30;1-16-13-27(9-8-25-16)14-21(29)28-15-23(2,3)22-20(28)11-18(12-26-22)10-17-4-6-19(24)7-5-17/h16-19,21-22H,8-15,20H2,1-7H3,(H2,37,38,39,40,41);4-7,11-12,16,25H,8-10,13-15H2,1-3H3/t22-,49?;/m1./s1.

What are the key properties of [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?

[2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 1086.40 g/mol, XLogP of 6.12, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 145386457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).