2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid

C34H36FN5O6S — CID 91296252

IUPAC2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(N1CCN(c2ccc(C#Cc3ccc4c(c3)c(=O)n(CCc3ccc(F)cc3)c(=O)n4C)cc2)CC1)S(=O)O
InChIInChI=1S/C34H36FN5O6S/c1-23(2)31(33(42)43)40(47(45)46)38-20-18-37(19-21-38)28-13-8-24(9-14-28)4-5-26-10-15-30-29(22-26)32(41)39(34(44)36(30)3)17-16-25-6-11-27(35)12-7-25/h6-15,22-23,31H,16-21H2,1-3H3,(H,42,43)(H,45,46)
InChIKeyLPWHIGXFEMBNOK-UHFFFAOYSA-N
MW661.76 g/mol
LogP3.07
Rot. Bonds9

About 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid

2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid (PubChem CID 91296252) has the molecular formula C34H36FN5O6S and a molecular weight of 661.76 g/mol. Its IUPAC name is 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid
PubChem CID91296252
Molecular FormulaC34H36FN5O6S
Molecular Weight661.76 g/mol
Exact Mass661.24
IUPAC Name2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(N1CCN(c2ccc(C#Cc3ccc4c(c3)c(=O)n(CCc3ccc(F)cc3)c(=O)n4C)cc2)CC1)S(=O)O
InChIInChI=1S/C34H36FN5O6S/c1-23(2)31(33(42)43)40(47(45)46)38-20-18-37(19-21-38)28-13-8-24(9-14-28)4-5-26-10-15-30-29(22-26)32(41)39(34(44)36(30)3)17-16-25-6-11-27(35)12-7-25/h6-15,22-23,31H,16-21H2,1-3H3,(H,42,43)(H,45,46)
InChIKeyLPWHIGXFEMBNOK-UHFFFAOYSA-N
XLogP3.07
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.76
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid (CID 91296252) is 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(N1CCN(c2ccc(C#Cc3ccc4c(c3)c(=O)n(CCc3ccc(F)cc3)c(=O)n4C)cc2)CC1)S(=O)O.
What is the InChIKey of 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
The InChIKey is LPWHIGXFEMBNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O6S/c1-23(2)31(33(42)43)40(47(45)46)38-20-18-37(19-21-38)28-13-8-24(9-14-28)4-5-26-10-15-30-29(22-26)32(41)39(34(44)36(30)3)17-16-25-6-11-27(35)12-7-25/h6-15,22-23,31H,16-21H2,1-3H3,(H,42,43)(H,45,46).
What are the key properties of 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid has a molecular weight of 661.76 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid is sourced from PubChem (CID 91296252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).