6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine

C28H37N9O2S — CID 145386526

About 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine

6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine (PubChem CID 145386526) has the molecular formula C28H37N9O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine
• PubChem CID: 145386526
• Molecular Formula: C28H37N9O2S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.28
• IUPAC Name: 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine
• SMILES: COc1cnc(N2CCN(CCOc3cc4ncnc(Nc5n[nH]c(C)c5C)c4cc3SC(C)(C)C)CC2)nc1
• InChI: InChI=1S/C28H37N9O2S/c1-18-19(2)34-35-25(18)33-26-21-13-24(40-28(3,4)5)23(14-22(21)31-17-32-26)39-12-11-36-7-9-37(10-8-36)27-29-15-20(38-6)16-30-27/h13-17H,7-12H2,1-6H3,(H2,31,32,33,34,35)
• InChIKey: HPFRSWMZAXXYOO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 117.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine?

The IUPAC name of 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine (CID 145386526) is 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine.

What is the SMILES notation for 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine?

The canonical SMILES for 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine is COc1cnc(N2CCN(CCOc3cc4ncnc(Nc5n[nH]c(C)c5C)c4cc3SC(C)(C)C)CC2)nc1.

What is the InChIKey of 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine?

The InChIKey is HPFRSWMZAXXYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O2S/c1-18-19(2)34-35-25(18)33-26-21-13-24(40-28(3,4)5)23(14-22(21)31-17-32-26)39-12-11-36-7-9-37(10-8-36)27-29-15-20(38-6)16-30-27/h13-17H,7-12H2,1-6H3,(H2,31,32,33,34,35).

What are the key properties of 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine?

6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine has a molecular weight of 563.73 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine is sourced from PubChem (CID 145386526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).