[7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate

C27H27N5O6S — CID 11272815

IUPAC[7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OS(C)(=O)=O
InChIInChI=1S/C27H27N5O6S/c1-36-24-17-23-22(16-25(24)38-39(2,34)35)26(29-18-28-23)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)37-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
InChIKeyBFZTXYLOHPXTMG-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.12
Rot. Bonds7

About [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate

[7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate (PubChem CID 11272815) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate.

Molecular Properties

Compound Name[7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate
PubChem CID11272815
Molecular FormulaC27H27N5O6S
Molecular Weight549.61 g/mol
Exact Mass549.17
IUPAC Name[7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OS(C)(=O)=O
InChIInChI=1S/C27H27N5O6S/c1-36-24-17-23-22(16-25(24)38-39(2,34)35)26(29-18-28-23)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)37-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
InChIKeyBFZTXYLOHPXTMG-UHFFFAOYSA-N
XLogP4.12
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate?
The IUPAC name of [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate (CID 11272815) is [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate.
What is the SMILES notation for [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate?
The canonical SMILES for [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate is COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OS(C)(=O)=O.
What is the InChIKey of [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate?
The InChIKey is BFZTXYLOHPXTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-36-24-17-23-22(16-25(24)38-39(2,34)35)26(29-18-28-23)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)37-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33).
What are the key properties of [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate?
[7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate has a molecular weight of 549.61 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazolin-6-yl] methanesulfonate is sourced from PubChem (CID 11272815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).