2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

C₂₇H₃₅N₅O₃ — CID 134171724

About 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline (PubChem CID 134171724) has the molecular formula C₂₇H₃₅N₅O₃ and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline.

Molecular Properties

• Compound Name: 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
• PubChem CID: 134171724
• Molecular Formula: C₂₇H₃₅N₅O₃
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.27
• IUPAC Name: 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
• SMILES: COc1cc2nc([C@@H]3CN(C)C[C@H]3C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
• InChI: InChI=1S/C27H35N5O3/c1-18-16-30(2)17-20(18)26-28-21-15-25(35-5)24(34-4)14-19(21)27(29-26)32-12-10-31(11-13-32)22-8-6-7-9-23(22)33-3/h6-9,14-15,18,20H,10-13,16-17H2,1-5H3/t18-,20-/m1/s1
• InChIKey: FOCYXZGUGRNWPS-UYAOXDASSA-N
• XLogP: 3.65
• TPSA: 63.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline?

The IUPAC name of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline (CID 134171724) is 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline.

What is the SMILES notation for 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline?

The canonical SMILES for 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline is COc1cc2nc([C@@H]3CN(C)C[C@H]3C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC.

What is the InChIKey of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline?

The InChIKey is FOCYXZGUGRNWPS-UYAOXDASSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-18-16-30(2)17-20(18)26-28-21-15-25(35-5)24(34-4)14-19(21)27(29-26)32-12-10-31(11-13-32)22-8-6-7-9-23(22)33-3/h6-9,14-15,18,20H,10-13,16-17H2,1-5H3/t18-,20-/m1/s1.

What are the key properties of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline?

2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline has a molecular weight of 477.61 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline is sourced from PubChem (CID 134171724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134171724 — identifiers, structure, computed properties (public domain)

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