1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride

C35H50ClN11O5S — CID 138557009

About 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride

1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride (PubChem CID 138557009) has the molecular formula C35H50ClN11O5S and a molecular weight of 772.38 g/mol. Its IUPAC name is 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride
• PubChem CID: 138557009
• Molecular Formula: C35H50ClN11O5S
• Molecular Weight: 772.38 g/mol
• Exact Mass: 771.34
• IUPAC Name: 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(c5ncc(OCCN6CCNC(C)C6=O)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.Cl
• InChI: InChI=1S/C35H49N11O5S.ClH/c1-23-24(2)42-43-31(23)41-32-27-18-30(52(48,49)35(4,5)6)29(19-28(27)39-22-40-32)51-16-7-9-44-11-13-46(14-12-44)34-37-20-26(21-38-34)50-17-15-45-10-8-36-25(3)33(45)47;/h18-22,25,36H,7-17H2,1-6H3,(H2,39,40,41,42,43);1H
• InChIKey: BEXALFJGPQRZRL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 183.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.38
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride?

The IUPAC name of 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride (CID 138557009) is 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride.

What is the SMILES notation for 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride?

The canonical SMILES for 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride is Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(c5ncc(OCCN6CCNC(C)C6=O)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.Cl.

What is the InChIKey of 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride?

The InChIKey is BEXALFJGPQRZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N11O5S.ClH/c1-23-24(2)42-43-31(23)41-32-27-18-30(52(48,49)35(4,5)6)29(19-28(27)39-22-40-32)51-16-7-9-44-11-13-46(14-12-44)34-37-20-26(21-38-34)50-17-15-45-10-8-36-25(3)33(45)47;/h18-22,25,36H,7-17H2,1-6H3,(H2,39,40,41,42,43);1H.

What are the key properties of 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride?

1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride has a molecular weight of 772.38 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 138557009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).